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JNM-ECA Series JNM-ECX Series JNM-ECS Series

1. Mode Class Region Level Tool N Options Logarithm Base Display Units Mode Class Region Mode View Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V YNN NNN NNW Mode Class Pick Level Tool Options Logarithm Base Display Units Mode Class Pick Mode View Spectrum 1 P hase Space 2 Draw Components Save Current View V Restore Saved View Sh V VVVVVV Mode Class Phase Level Tool Options Logarithm Base Display Units Mode Class Phase Mode View Phase Spectrum 1 Phase Space 2 Draw Components gt Save Current View V Restore Saved View Sh V VVVVVVVY Mode Class Cursor Level Tool Options Logarithm Base Display Units Measure Cursor Labels Measure Cursor Font size Measure C ursor Decimal Precision M ode Class Measure Mode View Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V Mode Class Integral Level Tool Options Logarithm Base Display U nits M ode Class Integral Mode View Integration VVVVVVVY Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V Mode Class Molecule Level Tool Options Logarithm Base
2. 2 Key in any changes to the numerical value of the parameter for the displayed window function 3 Click on the Process button The window function appears in the FID display area The spectrum re processed using the window function with the changed value appears in the processing data display area 4 Verify spectrum change Ul Decide the optimum parameter value while repeating the operations in steps 2 4 2 10 NM ECA ECX U SP 3 2 2 3C To Change the window function 1 Select the window function from the process list 2 1D NMR DATA PROCESSING l ae 4 faabe 1D Processor single_pulse 1 jdf PPM fala a aje ell Ald col File Options PreTransform Window Transform PostTransform Display Preferences AHBAE aeara oix Auto F Process Z Process 200 0 100 0 400 0 X seconds 1H 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0110 abundance M X parts per Million 1H The window function will be highlighted 2 Click on the amp Change button 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 ALN T 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 2 sexp 0 2 Hz 0 O s 3 trapezoids O 80 4 zerofill 5 fft 1 TRUE TRUE o2z oors Width Shift Po Ja gt c H See EE PP ue Baa 3 Selectthe target window function from the Window menu of
3. Draw Components gt Save Current View V Restore Saved View Sh V Mode Class Annotation Level Tool Options Logarithm Base Display U nits M ode Class Annotation Mode View Annotation VVVVVVV Spectrum 1 Phase Space 2 Draw Components gt Save Current View V Restore Saved View Sh V Mode Class Measure Level Tool N Options Logarithm Base Display Units Measure Cursor Labels Measure Cursor Font size Measure Cursor Decimal Precision M ode Class Measure Mode View Measure Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V Mode Class Select Level Tool Options Logarithm Base Display Units Mode Class Select Mode View Spectrum 1 Phase Space 2 Draw Components gt Save Current View V Restore Saved View Sh V VVVVVV Mode Class Peak Level Tool Options Logarithm Base Display Units Mode Class Peak Mode View Peak Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V V YNNN NN Mode Class PIP Level Tool N Options Logarithm Base Display U nits Mode Class PIP Mode View PIP Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V VVVVVVV VVVVVVVVVV Vv
4. 3 Click on the 1D Slice button The 1D Processor window opens and the slice data specified in the counter is displayed If the selected domain processing list already exists in the 2D Processor window that processing list is copied to the 1D Processor window and executed 4 After the 1D Processor window opens create a processing list using the same procedure as for 1D data processing If the processing list is already displayed in the 1D Processor window correct it 5 Select File Close from the menu bar The 1D Processor window closes and the processing list is automatically copied to the nD Processor window NMECA ECX USP 3 3 19 3 2DNMR DATA PROCESSING 3 2 66 To display slice data in the 2D Viewer window l To display slice data in the projection display area select Display Row or Display Column from the menu bar then select Slice 2 Select the Pick mode from the cursor tool bar in the process data display area in the 2D Viewer window 3 Click on the Pick Position button in Pick mode 4 Move the mouse pointer to the 2D data display area and press and hold down the left mouse button The slice cursor appears 5 Move the slice cursor to the slice position while holding down the mouse button and release the mouse button faabe 2D Viewer cosy 3 jdf File Options View Project Slicing Expansion Tools Analysis Display aemm 8 alaaa Y 0 98601 ppm a X 2 07753
5. 3 0 ESETE EJ 20 JLo Y pp 2 04540885 ppm va 4 0 parts per Million 1H 9 0 800 700 600 500 400 300 200 100 0 a X parts per Million 13C 2 Select the Cursor mode from the cursor tool in the two dimensional data display area 3 Click on the Create Cursor button in the Cursor mode 4 Select chooses two peaks used for phase correction whose phases still are not completely correct Atthis time select two points that as far separate diagonal as possible A 4 aahe Phase 2D menthol_hoesy_phase 4 jdf mok File Transfer als ws fea ea eal osie xo i Let Jl s5 90 EEE xa h Ean Xpp 44 16390704fppm 2 zo a Js Jao ore oe nee Ypp 2 0assosss ppm Width 0 e 1 0 3 0 4 0 parts per Million 1H 9 0 800 700 600 50 0 400 300 200 100 0 a X parts per Million 13C NMECA ECX USP 3 3 33 3 2DNMR DATA PROCESSING 3 34 5 Click on the Display Slice button i i 10 11 44 aabe Phase 2D menthol_hoesy_phase 4 jdf ees DORMIGA te Y 0 65496 ppm te X 15 9134 ppm 0 10 100 0 20 0 0 20 0 40 0 60 0 80 0 100 abundance 200 0 abundance Xpp 44 16391 ppm 16391 ppm Y po e r p H 70 0 500 30 0 10 0 4 0 3 0 2 0 1 0 0 X parts per Million 13C Y parts per Million 1H X 70 949389 ppm 100 0 Ypp 2 04541 ppm vn oe 700 0 500 0 300 0 100
6. 0 10 20 3 0 4 0 5 0 6 0 7 0 80 9 0 10 0 11 0 ix 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 7 X parts per Million 1H 13 14 15 16 17 j4 1 0 2 0 2 5 fft 1 TRUE TRUE 6 machinephase 7 ppm 8 display phase ai AANS p2 forz P3 feor Mc CI PP 501 Apply The process you select will be added to the process list In a window function arguments are often attached to the process These argu ments are displayed in the parameter input box 2 Enter a parameter in the input box NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING ae R 2 9 2 1D NMR DATA PROCESSING 2 2 36 To change the parameters of the window function 1 Select the window function from the process list The window function is highlighted An input box is displayed under the process list display area AN A aabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform pe Preferences sa es ill a SB OS silo alSlalalalc ee 200 0 100 0 400 0 2 sexp 0 2 Hz 0 O s 3 trapezoid3 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 0 2 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 4 Jiri X seconds 1H f Width 0 212 j Shift oors s H EEE mA p e EEE a m mA E AA a 70 60 50 40 30 20 10 0 1 0 2 0 7 fui ap 0 10 20 3 0 40 50 6 0 7 0 8 0 9 0 10 0110
7. 2 36 To create a COMMENL cccecceeeeeeees 2 38 To delete arbitrary integration C O ieper tinn T 2 35 To Display the peak pick results 3 29 To distinguish between the results of peak pick and Integration 7 2 To edit SCM iieaiiecssan 2 39 TO MOVE a comment 2 39 To Move PIF Po etree 2 42 To select printing parameters 2 46 To set the reference using the CR TOQI nriman 2 22 To set the reference using the Reference command erreren 2 25 To Set the reference using the erene 0010 2 24 To Set two or more window TO E A EAT 2 12 T T E 2 2 3 2 Top Slider anaicasaapnletannaidonsdarbavinieestsdin 3 16 Transfer Integral Tool window 2 37 TONTO octanpscictantsnsssapictrenauen 9 4 U Unit of a peak marker label 2 32 V Version NUMDEL ccc cecceeeseeeee seen eeeees 1 47 WE AEA ES 10 11 10 30 W W hole range projection isise 3 18 E PEET E N EEE 9 3 Window function scce 2 9 3 7 Z CO Mil xsteicniestcigenarestirnsstiesenieeen 3 6 PAE 2 EE EE E 2 8 Fda a Ue I T 1 15 Zoom Mode 10 11 10 31
8. 1 de_balance 0 F 2 sexp eer a 3 trapezoid3 O 80 4 zerofill 1 5 fft 1 TRUE TRUE 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 gt X seconds 1H orda fol Gain _ FALSE 200 0 100 0 400 0 frolift si e A D e Fr RE PP 5z nh The markers of the peak threshold level noise threshold level and base plain level are displayed on the processing data display area Each level marker at this time is displayed in a position calculated automatically 0 10 20 3 0 40 5 0 6 0 7 0 80 9 0 10 0110 abundance 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 y X parts per Million 1H 2 To setup the peak threshold level in the following procedure a Click on the E 4 Adjust peak threshold button in the Peak mode of the cursor tool b Move the mouse pointer to the processing data display area press and hold down the mouse The peak threshold level marker moves to the position where the mouse was clicked C Move the mouse pointer to a suitable position while holding down the mouse button and release the mouse button The peak threshold level marker moves to the position that released the mouse 2 26 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING Ll 14 Peak threshold marker 3 a 35 AE ry a S amp S E 3 Base plane marker i parts per YHn I Aalu l pwk Leach 3 To setup the noise threshold level a Click on the W Ad
9. To delete arbitrary integration curves 1 Click on the J Delete integrals button in the Integral mode of the cursor tool 2 Move the mouse pointer onto the integration curve you want to delete then click on the mouse The selected integration is deleted WO r Cmi a ra ae a T gt 2 0 0 J i LJ 4 4 Lae 4 j a J k i 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 Q 10 2 0 X parts per Million 1H Deleteintegral PF EKAI Appi E To Delete all integration curves 1 Press the button in the cursor tool and click on Select All A in the pull down menu that is displayed AIl integration changes to the color of the selection state 2 Press the button again and click on Delete Del in the pull down menu that Is displayed All of the integration curves are deleted E To change the size of an integration curve 1 Click on the af Gain integral in Y button in the Integral mode of the cursor tool 2 Move the mouse pointer to the processing data display area 3 HLS IQ Sel fel awl Lah ull Ry ee Re E Integral 5 Urder l w Gain _ FALSE z e pd j sA h e Lele aA D e a a 20 40 60 80 10 0 120 14 0 16 0 abundance 0 4 28 4 26 4 24 422 42 418 416 414 412 41 4 I sX parts per Million 1H Gain integrals in Y NMECA ECX USP 3 2 35 2 1D NMR DATA PRO
10. 000 1 11 M ode ClaSS an 10 10 10 30 M olecule MOE ccc 1 20 M olecule Mode 10 17 10 36 M olecules ccce 10 17 10 37 M ove R esize PIP zoom region ALT aE al J PAPEETE EAEE TATE 2 43 M oving a SPECTFUM cccceeceeeereeeeeees 1 23 M oving the process eee 1 35 N NG PTOCE O ana 1 5 nD Processor windoW iccse 3 1 NMR data CONVErSION cccccceeeeeee ees 1 61 NoiSe ora sees esse ater ees stszeeatsieieans 3 16 O Emal AA AA A ieee nia 10 7 10 26 P Partial projection issivcoerscdvsntcocerarinans 3 18 Peak 10 13 10 33 Peak detection ceccincciceaveriesieccieetionns 2 26 Peak mode cap ceseveusteat sees erstteanccoecnates 1 17 Peak M ode 10 13 10 32 Feat Plc E ETEEN E EE EESTE 3 26 Peak positi n ononsnunanrinsas 10 29 PAOS erra 10 17 Phase correction ceccccecceceeeeeeeeeeess 2 14 Phase Pe nes eee ee eees cease cee vasaoads 1 19 Phase M od c00008 10 16 10 36 Phase parameter DOX ccccsesereeeeeees 2 14 Phase correction processing 3 30 Pick Mode 1 17 Pick M ode 10 14 10 33 PUP icakvichisaieoinesaponess 2 42 10 16 10 36 PE TET eee 1 19 PIP Mode 10 16 10 35 Pop up menu of 1D data screen 10 1 Pop up menu in two dimensional data Screen 10 19 NM ECA ECX U SP 3 Positive and negative peak display ITD iaieineea 3 36 oe ALLE ah ee di Pe reenter eee 9 5 Pre Transform cccceeeceseeeeeeeeeeeeeeeeeeees 9 1 Preset DUTO esin 3 16 PTO oA 2 46 Printing dat a
11. 7 transpose Ei IL Ji Width f10 0 Hz NM ECA ECX U SP 3 4 9 6 7 8 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING Enter the phase correction values in the PO P1 and PP input boxes 4 aabe nD Processor menthol_hoesy_phase 1 1 sexp 2 0 Hz 0 0 s 2 trapezoids 0 80 100 3 fft 1 TRUE TRUE e File PreTransform Window Transform PostTransform Display Preferences 5 ws a a J 1 sexp 10 0 Hz 0 0 s 2 trapezoids O 80 100 3 zerofill 2 4 fft 1 TRUE TRUE 5 ppm 6 phase 0 0 50 7 transpose Click on the Append button in the nD Processor window Click on the Y button Select PostTransform Phase ApplyPhase from the nD Processor window The process item phase 0 0 50 is displayed just before transpose The PO P1 and PP input boxes are displayed under the Y axis processing list display area Enter the phase correction values in the PO P1 and PP input box 4 aabe nD Processor menthol_hoesy_phase 1 1 sexp 2 0 Hz 0 0 s 2 trapezoids O 80 100 3 fft 1 TRUE TRUE 4 ppm 5 phase 150 0 50 6 transpose lg I l l l l l z Gil oll Ell Bill L Mi e Ji File PreTransform Window Transform PostTransform Display Preferences 1 sexp 10 0 Hz 0 0 s t 2 trapezoids O 80 100 3 zerofill 2 4 fft
12. File Options View yciecs Slicing Expansion Tools Analysis F On VP Shey nen Sk ne FIRE DERE EERE gt ij j i 01 03 05 07 09 11 13 15 17 01 03 05 07 09 11 13 15 1 X seconds 1H X seconds 1H 3 Click on the of files selection button in the File Math window to display Two Files Every time you click on the selection button the display switches between Two Files and OneFile Two Files 4 Select by clicking on the Op selection buttons 5 Click on the Finger button 6 Click on the File A button The mouse pointer changes to the shape of a finger 7 Move the mouse pointer to one of the data display areas and click on it The filename of the data set you clicked on is displayed on the File A button 8 Click on the File B button The mouse pointer changes to the shape of a finger 5 2 NM ECA ECX USP 3 5 ADDITION AND SUBTRACTION OF DATA 9 Move the mouse pointer to another data display area and click on it The filename of the data set you clicked on is displayed on the File B button 10 Select NONE using selection buttons Function 1 and Function 2 11 Enter 1 in both the a value and n value input boxes 12 Enter 0 in both the B value and u value input boxes The calculation formula FileA FileB is displayed in the calculation equation display box Reference The calculation FileA F ileB is simple addition Calculation formula display box Piai foe ee ee Funetionl c 4
13. Item Blackman Blackman H arris Double E xponential GAUSS Hamming Kaiser Single E xponential Single E xponential Automatic Sinebell A utomatic Sinebell Sinebell order 2 Sinebell order 4 Sinebell Shift Traf Traf M odified Trapezoid Trapezoid 3 NM ECA ECX U SP 3 9 HOW TO USE PROCESSING FUNCTIONS Explanation A pplies Blackman window function A pplies Blackman H arris window function Applies Double Exponential window function You can specify Lorentzian or Gaussian parameters A pplies gaussian window function which is specified Width and Shift A pplies Hamming window function Applies K aiser window function which is specified by z Units Applies Single Exponential window function with specified Width Y ou can also specify Shift value Performs Single Exponential window function setting the parameters automatically by specifying decay rate with Factor Applies Sinebell window function by setting the parameters automatically Applies Sinebell window function with specified Shift and Size Applies Sinebell order 2 window function with specified Shift and Size Applies Sinebell order 4 window function with specified Shift and Size Applies N shifted Sinebell window function with specified zc n value Applies Traf window function with specified width and Shift Applies Traf window function with specified width Shift and Pre Slope Applies trapezoidal window functio
14. Reference When you select Display Row or Display Column from the menu bar to display the pull down menu you can select Slices Projections or Both If you select Slices only slice data is displayed on the side of the 2D data 3 2 5 Projection mode Delta has the following projection mode Parameter Value Explanation RUE Projection in Summation mode Do Summation FALSE Projection in Skyline mode default TRUE Simultaneous projection for both positive and negative data values IS performed Do Envelope FALSE Simultaneous projection for both positive and negative data values is not performed default 3 18 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING 3 2 6 Loading and Processing 1D Slice Data You can verify a 1D spectrum sliced from multidimensional data set during processing After you slice 1D data from the multidimensional data set and process it you can also reutilize the processing list in multidimensional processing 3 2 6a Display slice data using a processing list 1 Click on the domain button in the Axes section to select the domain 2 Enter the number of the slice data you want to load in the counter For example if you want to load the first slice data of the 2D Y axis data enter 1 in the Y axis counter Y axis counter Ls nD Processor cosy 3 idf File PreTransform Yindow Transform PostTransform Display Preferences S aaao GE ECEE Bige ue Fa 1 zerofill 4
15. Resize a M easurein Y Changes a measure range in the Y direction Rotate a M easure Changes the measure direction Select a M easure N ear the Cursor Selects a measure set U nselect a M easure Cancels the measure range fd Oe Delete a M easure Deletes the measure range 1 20 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a ae 1 3 5 How to Use the Cursor Tool 1 3 5a Expanding a spectrum This section explains the expansion method using the Zoom data mode of the cursor tool Shortcut to the Zoom data button Pressing the key in the keyboard changes the mode to Zoom data E Vertical expansion of a spectrum 1 Click on the 4 button with the left mouse button 2 Move the mouse pointer to the expansion start position on the Y ruler 3 Press and hold down the left mouse button The horizontal cursor appears 4 Move the mouse pointer to an expansion end position and release the NM ECA ECX U SP 3 mouse button x seconds 1H Se mi m E i oc m Wd ra F af pi mi 12 0 11 0 10 0 90 0 70 60 50 40 30 20 10 0 10 20 X parts per Million 1H zoom data The cursor range is expanded in the vertical direction 1 FUNDAMENTALS OF DELTA E Horizontal expansion of a spectrum 1 Click on the button with the left mouse button 2 Move the mouse pointer to the expansion start position on the X ruler 3 Press and hold down the left
16. amp Change button in the 1D Processor window to enter Change mode 2 Select the process to replace in the process list 3 Select the process to replace from the data processing button or the menu bar The process selected here is replaced with the process selected in step 2 4 Change the value of the displayed parameter using key input if necessary E In the nD Processor window This method explains using an example of replacing the process list in two dimensional NMR data 1 Click on the Change button in the nD Processor window to make Change mode 2 Click on the X or Y button to select the axis in which the process is to be replaced X When adding the process to the X axis direct observation axis Y When adding the process to the Y axis indirect observation axis Select the axis aus either set of buttons 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose 3 Select the process to replace in the process list 4 Select the process to replace from the data processing button or the menu bar The process selected here is replaced with the process selected in step 3 5 Change the value of the displayed parameter by key input if necessary 1 34 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 1 4 3d Moving the process This section explains how to move the process specified in the process list E In the 1D Processor window 1 Select the process
17. ssssrrsrrrs 2 46 Py DOT aiiken 7 5 Process Control Dutton 1 31 Process level geincecarasrasiritererasicermerie 3 5 Process list 1 28 1 30 3 4 Praec le 1 iors eae 3 18 R BSE gd tarsi rene 1 46 Reading in a process list 1 40 Recenter coceira 10 17 10 36 Referente asiirriiisiinsisiinean 10 13 10 32 Reference MOdE ccesessseeeeseserseees 1 16 Reference M ode 10 12 10 32 Reference setting iecere 3 25 Region 0 Ge sini 1 16 Region Mode 6 10 12 10 31 Replacing the Process ceee 1 34 S Save Data File window 008 1 58 SAVING a process JISC neee 1 43 Saving NMR dat cece 1 55 Saving processing data 1 57 Select MOE cseseseseseessereneseranees 1 15 Select M ode 10 12 10 31 Setting a reference 2 22 Setting the J value eere 3 27 Shortcut to the Zoom data button 1 21 Size of an integration CUVE 2 35 Slice operation of 3D data 8 2 Spread sheet tool cccceseseeeeeeeereees 6 15 Spread Sheet window seee 7 1 Starting up the Delta program 1 1 Storage using ASCII files 7 6 Jmm ON aisiara 3 13 T Threshold levela 3 16 To add the integration curve 2 33 To arrange the PIP DOX ceeeeeees 2 43 NM ECA ECX U SP 3 INDEX To change the font and size of COMING sicicieiticicss sisters 2 40 To change the parameters of the WINCOW FUNCTION ccecce 2 10 To change the window function 2 11 To correct an integral baseline
18. 2 0 Fig 10 3 The pop up menu for cursor tools other than Cursor and M easure NMECA ECX USP 3 10 5 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Pop up menus for every display mode W hen the cursor tool is set to M easure or C ursor the pop up menus differ from those in other M odes Modes other than Cursor and Measure mode In Cursor and Measure mode CO Level Tool N CO Level Tool N Options gt Options Logarithm Base Logarithm Base Display Units gt Display Units Spectrum 1 Measure Cursor Labels Phase Space 2 Measure C ursor Font size Draw Components gt Measure Cursor Decimal Precision Save Current View V C Spectrum 1 Restore Saved View Sh V Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V ZS Items in bold letters differ according to mode Fig 10 4 Pop up menu when the cursor tool is being displayed Spectrum 1 Displays an ordinary spectrum Phase Space 2 The figure shows phase sensitive data displayed from the x axis direction Draw Components Selects either data display of real or imaginary a Save Current View V Saves currently displayed range E Menu items Level Tool Displays the level tool Options Sets the display item AII modes Logarithm Base Changes a unit for logarithm display Display Units Changes a unit of the X axis M easure C ursor Labels Changes setting item for Cursor and M
19. Cc X seconds 1H Order tT T aeaa OD re a Zoom Gain _ FALSE E 0 10 20 3 0 40 50 6 0 7 0 80 9 0 10 0110 abundance a r 12 0 11 0 10 0 90 80 70 60 50 40 30 0 10 0 10 2 0 y X parts per Million 1H Zoom data PP 501 Anni Cursor tool Fig 1 3 Cursor tool in the processing data display range The cursor tool consists of the buttons shown in the following figure Tab button Mode change button Button used in selected mode Tab button Key command display button Fig 1 4 Cursor tool 1 10 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA The mode change buttons accesses the function for 13 different These modes have buttons for displaying key commands om modes ae R These buttons corresponding to each mode are located to the left side of the key command display button There are tab buttons for minimizing the cursor tool at both end E Minimizing a cursor tool The cursor tool can be minimized when it obscures the peak in a spectrum S Click on the tab button at the left end of the cursor tool The cursor tool changes to the display only a tab button 4 aabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform dt Preferences lea a aa aea alas ana JEN JEA 2 sexp 02H 3 trapezoid3 4 zerofill 1 200 0 100 0 400 0 01 0 2 0 3 0 4 05 06 0 7 0 8 0 9 10 11 1 2 1 3 14 1 5 16 17 X
20. NM ECA ECX U SP 3 Slice position parameter 44 aabe nD Processor cosy 1 jdf File PreTransform Window Ty msform PostTransform Display Preferences a a Elec EE Dikme BETE P Points_ e eee e ee A rome _9 fo jim Pm at eet e a 1 zerofill 4 Fy 2 sinbell_auto 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 y lt P gt d 8 transpose nt ae lt a ad ee eel PI ma The slice position can be set up by the number of points and For example when calling top X slice data click on the X button to turn ON and enter 1 pnt to the slice position parameter of the Y domain 3 11 3 2DNMR DATA PROCESSING ae a 4 Click on the fz level button The slice data for the position specified in step 3 is displayed in the 1D Processor window 1D slice the selected axis with the list in the selected 4 faabe 1D Processor cosy 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences ta EE HEB nRAEE Auto Process 5 Process ae ESS see ENE TET 2 fft 1 TRUE TRUE 3 ppm 4 display phase 0 01 0 02 0 03 0 04 0 05 0 06 0 07 0 08 0 09 O1 O11 012 0 13 X seconds 1H 12 0 110100 90 80 70 60 50 40 30 20 10 0 1 0 20 a y X parts per Million 1H PP 50 5 Change the window function and parameter value if required This is the sam
21. Returns to the initial settings Returns to the settings of one step before E Measure Cursor Labels Item Show M easure X NM ECA ECX U SP 3 Shows measuring range Explanation 10 9 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Explanation Show M easure A mplitude Shows measuring range Show M easure All Shows information about unselected measuring range Show M easure None Does not show information about an unselected measuring range M Measure Cursor Font Size ltem Explanation 6 38 Changes the font size in a range from 6 to 38 Default Sets the font size to the default value E Measure Cursor Decimal Precision Item Explanation 1 12 Changes decimal places in a range 1 to 12 digits Default Sets decimal places to the default value E Draw Components Item Explanation Draw Real Sh 1 Draw Imag Sh 2 Displays real data Displays imaginary data E Mode Class While the cursor tool is on the display these modes can be changed on the cursor 10 10 tool Item Explanation Zoom F1 Changes to Zoom mode Select F 2 Changes to Select mode Region F 3 Changes to Region mode Cursor F4 Changes to Cursor mode Reference F5 Changes to R eference mode Peak F6 Changes to Peak mode Pick F7 Changes to Pick mode Integral F8 Changes to Integral mode Annotation F9 Changes to Annotation mode PiP F10 Changes to PIP mode Phase F 11 Changes to Phase mode NM ECA ECX USP 3
22. aabe 1D Processor single_pulse 1 jdf File Bacco PreTransform Window Transform PostTransform iad Preferences waist fat Pa sal PI 1 dc_balance 0 FALSE 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 4 zerofill 1 5 fft 1 TRUE TRUE 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 4 Ja 2 2 C0 OI Zoom 200 0 100 0 400 0 2 7j Order a Gain _JFALSE o J gt EEE Eaa ESENE oS en uei Release the mouse button M ovement of expansion ruler ends NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a oe ae 1 3 5c Expansion and reduction of a spectrum This section explains how to expand and reduce a spectrum using the Expand data mode E Vertical expansion and reduction of a spectrum 1 Click on the button with the left mouse button 2 Move the mouse pointer onto the Y ruler 3 Press and hold down the left mouse button and move the mouse pointer up and down Synchronized with moving the mouse pointer a spectrum may be expanded and reduced in the vertical direction mok Q 1 faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences ein Rien an eee oe Be a EIS ale a 2 a PA Define 2 ore CE 0 0 s 3 trapezoid3 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 0 7
23. ae a 2 2 8c To set the reference using the Reference command If you select Display Reference in the 1D Processor window you can set a reference in an arbitrary positions Two values of the position that sets up a reference and a new reference value are required in the Reference function These values are entered into the box displayed under the process list Click on the Process button executing the process list E References e Copy of a reference value If Analysis Ext Reference is selected chosen in the Delta Console window the Copy Reference Tool window opens If this window is used the reference value of the axis can be copied and pasted on top of the data of another view from one data between two data display windows it copies The copy the data to is called Source The data of place to copy is called the T arget E e e l o K Copy Reference Tool Fig 2 3 Copy Reference Tool window e Maximum Reference command This is used when setting the top of the signal as the reference For example if 0 pom is entered in Ref and 0 2 ppm is entered in Width t6he new 0 ppm will be set to the maximum signal in the range of 0 2 ppm centering on the present 0 ppm e Auto Reference command If Display R eference Auto Reference is performed in the 1D Processor window when an NMR data is sent from the spectrometer of JEOL GSX and EX Alpha or Lambda the macro program will calc
24. ltem M olecule F 12 M easure Print Scrn E View a 4S When the cursor tool is on the display these items are in the Item R eset V iew H ome Reset All Dims Sh C tl H ome Unzoom Bksp Scale Y End Unscale X Sh E nd Cycle Slot PgUp Cycle Slot PgDn Pan Y Dwn Pan Y Up Pan X Lft Pan X Rg Expand Y Ctl Dn Expand Y Ctl Up Expand X C tl L ft Expand X C tl R gt E Zoom Mode Item Zoom data Pan data E xpand data Apply Y gain Apply Y gain to all slots Offset overlay Cycle overlay Offset overlay in Y NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA Z Explanation Changes to M olecule mode Changes to M easure mode key command Explanation In expand display reset display area W hen displaying a datadex irrespective of selection geometry reset the display range in both X and Y axes U ndoes last zoom Adjusts length of Y axis of display range automatically Resets X axis of display range W hen overwriting selects spectra in the overwritten order When overwriting selects spectra in the overwritten inverse order In expand display moves the spectrum downward In expanded display moves the spectrum upward In expanded display moves the spectrum leftward In expanded display moves the spectrum right word Reduces the display range along the Y axis Expands the display range along the Y axis R educes the display range
25. parts per Million 1H NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING ae a 12 Perform phase correction for the Y axis The phase correction for the Y axis will be performed with the same procedure as phase correction for the X axis A A aabe Phase 2D menthol_hoesy_phase 4 jdf ale aaa olas Y 0 65496 ppm X 15 9134 ppm Ea CEET 100 0 200 0 300 0 BEE o N ET We cies 0 20 0 40 0 60 0 80 0 100 0120 0 abundance 100 0 0 abundance 70 0 500 300 10 0 4 0 3 0 2 0 1 0 A X parts per Million 13C parts per Million 1H 3 15209 X 7 99939 ppm 3 ppm ever a 90 90 F xv we a mae Yep E Width 0 5 0 3 e 30 0 0 30 0 60 0 20 0 Thousands 0 7 a 70 0 50 0 30 0 100 4 0 3 0 2 0 1 0 0 X parts per Million 13C P parts per Million 1H 13 Click on the Apply button 44 aabe Phase 2D menthol_hoesy_phase 4 jdf IERE File Transfer als w aaae Dipiayisiee e X00 at a 1 0 Xpp 44 16391 ppm m z vpo pees 3 0 jaa Ypp f2045sifppm van 4 0 parts per Million 1H 90 0 80 0 70 0 X parts per Million 13C 14 Click on the Move Data to 2D Viewer button or Move Data to Data Slate button to display the two dimensional data corrected phase on the 2D View or Data Slate window NMECA ECX USP 3 3 35 3 2D N
26. single pulse copy single pulse dec i List box BS i 7 k m E 6 a test protocol 1 PROTO 5 HE Fig 6 3 Open Data for Data Slate window Data information display box 2 Verify the contents of the data information display box from the list box and select the data file you want to read in and its version 3 Click on the Ok button The processed data Fourier transformed data is displayed in the Data Slate window 6 2 NMECA ECX USP 3 6 DATA SLATE Cims ae 6 3 ADDITIONAL DISPLAY OF PROCESSED DATA There are the following two ways for additional display e Displaying additional data in another geometry K Data Slate aibberellic acid proton2 idf 0 00S File Options View rviect Slicing sola Tools hte EP SIOM oe p 0 20 40 60 80 10 0 12 0 14 0 abundance Jhih be 10 0 80 60 40 20 0 24 X parts per Million 1H m 10 0 80 60 40 20 X parts per Million 1H 2 0 Reference A geometry is a process data display area The above Data Slate window consists of two geometries e Overlaying additional data in one geometry K Data Slate aibberellic acid proton 2 id 0 File Options View Proiect r Peper Tol Tools Gli ca al alo Ae E w M single pulse 8 jdf ala acid _p jdf Ha 3 0 2 0 1 0 0 10 20 3 0 Ri j i i i 120 11 0 100 90 80 70 60 50 40 30 20 10 0 10 20
27. 2 Expand data in any geometry The horizontal and vertical scales for the other geometries follows E Connecting two geometries to set the expansion range to the same value The following operation takes effect between two geometries displayed in the same Data Slate window or in different Data Slate windows 1 Select Tools C onnection Tool in the Data Slate window The Connection Tool window opens IK Connection Tool Features Fig 6 5 Connection Tool window 2 Select Features Zoom in the Connection Tool window The Zoom button is checked If the Zoom button had already been checked you can omit the following Step 3 3 Click on the Select1 button The mouse pointer changes to the shape of a finger 6 8 NMECA ECX USP 3 6 DATA SLATE 4 Move the mouse pointer to the geometry in which you want to expand the data to the same range and click on it The file name is displayed on the Select1 button 5 Click on the Select2 button The mouse pointer changes to the shape of a finger 6 Move the mouse pointer to the other geometry in which you want to expand the data to the same range and click on it The file name is displayed on the Select2 button Reference You can select the geometry displayed in a different Data Slate window in this step 7 Check the buttons of the axes of the data selected by Select2 to be con nected with those of the data selected by Selectl by clicking on them respectively Axis
28. 200 0 100 0 400 0 X seconds 1H 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 A Z Display _ FALSE Et i eves EI H BAe CICE PP o A oh 0 10 20 3 0 40 5 0 6 0 7 0 8 0 9 0 10 0110 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 2 0 M X parts per Million 1H NM ECA ECX U SP 3 2 17 2 1D NMR DATA PROCESSING i i 2 Click on the Process button The 1Base_ Correct window opens goa Pabe iBase_Correct single_pulse 4 jdt Use Cursors To Set Anchor Points In Spectrum Below 12 0 110 100 90 8 amp 0 70 60 50 40 30 20 10 A A parts per Million 1H Polynomial Order J KI gt Ave Pits 5 gt Save Poi nts Accept Cancel 3 Select the baseline correction method There are the following four kinds of the correction methods Correction method Explanation Polynomial Baseline distortion is approximated by polynomial equation Piecewise Linear Baseline distortion is approximated by line graph Trigonometric Baseline distortion is approximated by trigonometric function Akima Baseline distortion is approximated by the A kima method 4 Set values for the parameters Order and Ave Pnts which are used in the correction method selected in step 3 5 Click on the Create cursor button in the Cursor mode of the cursor tool 6 Move the mouse pointer to the processing data display area in the IBase_ Correct window and click a number
29. Molecule Changes setting values for M olecule mode M olecule mode M easure Changes setting values for M easure mode M easure mode Spectrum 1 Displays an ordinary spectrum Phase Space 2 The figure which shows phase sensitive data is displayed from the x axis direction Draw Components Selects either data display real or imaginary pO Save Current View V Saves the area currently displayed Restore Saved V iew Sh V Returns to the original state 10 4 NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA m ee ae 10 1 2 When Cursor Tool is being Displayed W hen the cursor tool is being displayed if you click the right button of the mouse on the geometry of 1 D Processor or Data Slate window a pop up menu as shown in Fig 10 3 appears 4S The cursor tool can be displayed by clicking its tab button or right click ing O ption Display Show Cursor Tool K Data Slate single pulse 8 idi Er EA AAR HEMET EEE R EEA E EEA EEE SPENSE AES EES File Options View Fraiwi Slicing Expansion Tools Analysis ERDODPDM BRE SE PRICE Tal siefelelolelc tal zoom F tevel Toot N Options ce a Logarithm Base D ma Display Units j g W Spectrum 1 E F Phase Space 2 e z Draw Components to i Save Current View V Restore Saved View iSh Vi i ape aspal EEES an PAE Epoa L J jis i J Ten see Eja 12 0 110 10 0 90 80 70 60 50 40 30 20 12 0 10 a A parts per Million 1H 200m data 4 0
30. Slate window You cannot swap the geometries in different Data Slate windows E To delete a geometry 1 Select the Select mode from the cursor tool bar 2 Click on the ki Select geometry button in the Select mode 3 Move the mouse pointer to the geometry you want to delete and click on it The mouse pointer changes to yellow showing the display selected 4 Click on the Close Currently Selected Geometry button The geometry selected in Step 3 will be deleted E To display a geometry in another new Data Slate window 1 Click on the Open Data By Fingering Geometry button 2 Click on the Open Data to New Data Slate button 3 Click on the Open Data File button The mouse pointer changes to the shape of a finger 4 Move the mouse pointer to the geometry in another new Data Slate window and click on it The selected geometry will be displayed in another new Data Slate window NM ECA ECX U SP 3 6 7 6 DATA SLATE E To make the horizontal scale the same in all geometries displayed in one Data Slate window 1 Select View C onnect X in the Data Slate window The Connect X button is checked 2 Expand data in any geometry horizontally The horizontal scale in the other geometries follows The vertical size does not change E To make the horizontal and vertical scales the same in all geometries displayed in one Data Slate window 1 Select View C onnect All in the Data Slate window The Connect All button is checked
31. This is called selection of an active domain Processing is performed only to the selected active domain 44 aabe nD Processor cosy 1 jdf laix File PreTransform Window Transform PostTransform Display Preferences Domain button 2 sinbell_auto 3 fft 1 TRUE TRUE 3 4 NMECA ECX USP 3 3 2DNMR DATA PROCESSING 3 1 4 Process Level After finishing the data processing of each domain further processing can be performed on the data Processing is performed from the top to down after finishing the 1st step of processing processing moves to the 2nd step A process list is added using the plus button of the process level control button and deleted using the minus button Up to 4 levels of a process list can be added A list can be selected by clicking on the green bar on top of each list The process list selected changes the color of the bar to yellow The 2nd list of the X axis is selected in this example Process level f 4 aabe nD Processor cosy 1 jdf lx control button File PreTransform Window Transform PostTransform Display Preferences Haaa pe l F sanfill 4 _ 2 fft 1 TRUE TRUE 2 sinbell_auto 3 ppm 3 fft 1 TRUE TRUE 4 transpose transpose NMECA ECX USP 3 3 5 3 2DNMR DATA PROCESSING 3 2 2DDATA PROCESSING This section explains the flow of two dimensional NMR data processing 3 2 1 Zero Fill The Zerofill function extends the data set by ref
32. figure Data size Search Sizes A number of dimensions Search Dimensions of Dimensions Data is searched for using the number of dimensions for a data Data more of than two dimensions is searched for in this example NMECA ECX USP 3 1 53 1 FUNDAMENTALS OF DELTA Existence of processing l leag n s i a eo Stee mf ef Ble Bs q The data is searched for by measurement FID or processed data If you click on Processed it will change to Not Processed and only the FID will be searched Search Processed Parameter Arbitrary parameters are made into search conditions All the parameters recorded in the Delta file such as the number of scans to accumulate or kind of solvent can be used for a data search 1 54 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a Onn 1 5 2 Saving NMR data This section explains how to save a data 1 5 2a Saving measurement data The measurement data FID is automatically saved by file name assigned in filename of the Experiment T ool window X H aabe Experiment Tool single pulse ex2 File name Pe2 nm jec Total Collection Time 00 01 03 Fig 1 16 Experiment T ool window When measuring as is without changing the file name set in filename the newest measurement data FID is saved by the same file name one version higher Change the data to another file name using the following operation when you want to change a
33. seconds 1H on oo bs sS i o oi i 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 GO sion EII PIEI z 0 0 s O 80 5 fft 1 TRUE TRUE y X parts per Million 1H PP sor Aviv Fig 1 5 Minimized cursor tool E Return to normal display from minimized display Click on the tab button with the mouse again The cursor tool returns to the original display NM ECA ECX U SP 3 1 11 1 FUNDAMENTALS OF DELTA 1 3 2 Changing Modes and Selecting Mode Buttons E Changing modes in the cursor tool 1 Move the mouse pointer to the mode change button at the right end of the cursor tool press and hold down the left mouse button The following 13 modes are displayed the pull down menu faabe Data Slate single _pulse 2 jdf File Options View Project Slicing i eal Tools Analysis Gipleale ala osaa oJ F el gt FERC RED 8 0 Mode l selection menu 6 0 4 0 abundance 2 0 12 0 11 0 100 90 X parts per Million 1H 80 7 0 60 Fig 1 6 Mode selection menu Mode Explanation Zoom Expansion reduction or transfer of a spectrum Select Data and geometry selection Region For displaying the selected range to another geometry Cursor For baseline correction and displaying the difference between two points Reference Setting op
34. sor Spp The Save Processing List window opens 2 Enter a file name in the file name input box esta faabe Save Process List Path susr people aaberdelta process _lists4 Gi Format JEOL Delta Fitter Directory Filename File name input box 45 When creating a new directory after specifying a directory name in the Path input box click on the button Create the directory and move it A fter that enter the filename to save It into the filename entry box 3 Click on the Ok button The contents of a process list are saved in a file NMECA ECX U SP 3 1 43 1 FUNDAMENTALS OF DELTA 1 4 6 Executing a Process List E in 1D Processor window Click on the Process button Aa aabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences abaa OOAREREN CL 2 SSR arene 2c PONE e1 Hi 1 dc_balance 0 FALSE E 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 4 zerofill 1 l 5 fft 1 TRUE TRUE 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 _i gt X seconds 1H Order a 200 0 100 0 400 0 Gain _ FALSE at ENTE ENC ictal 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 1 0 20 d X parts per Million 1H FP sor E The Process button changes to an Abort display while executing a process list The spectrum in which the data processing of a process list is performed
35. 0 100 0 abundance 100 0 abundance 70 0 500 300 10 0 4 0 3 0 2 0 1 0 0 E X parts per Million 13C E _ parts per Million 1H Select the Phase mode from the cursor tool in the X axis slice data display area of the first point Click on the Adjust the Phase PP value button in Phase mode Move the mouse pointer to the X axis slice data display area for the first point press and hold down the left mouse button Move the slice cursor to a peak position whose phase adjustment Is easy in order to corrects the PO of the X axis while holding down the mouse button and release the mouse button The value of the X axis at the position that released the mouse button is entered in the Xpp input box Adjust PO of the X axis while viewing the peak of the X axis slice data at the first point Adjust P1 of the X axis while viewing the peak of the X axis slice data at the 2nd point A aabe Phase 2D menthol_hoesy_phase 4 jdf 4 cm Ey c See i X 15 9134 ppm x0 dfis gt 200 0 100 0 0 100 0 20 0 0 abundance Xpp 44 16391 ppm 16391 ppm xmo 70 0 50 0 30 0 100 40 30 20 10 0 X parts per Million 13C Y parts per Million 1H 3 15209 ppm X 70 94989 ppm Y pp a van a 2 z 2 5 2 Ss 7 2 E 700 0 500 0 300 0 100 0 100 0 abundance 700 0 70 0 500 300 100 4 0 3 0 2 0 1 0 0 PI X parts per Million 13C A Y
36. 10 20 3 0 40 5 0 6 0 7 0 80 9 0 10 0110 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a one ae 1 3 5d Changing the Y gain This section explains how to change the Y gain of a spectrum using the Apply Y gain mode E Vertical expansion and reduction of a spectrum 1 Click on the a button with the left mouse button 2 Move the mouse pointer onto the Y ruler 3 Press and hold down the left mouse button 4 Move the mouse pointer up and down The Y gain of a spectrum changes 44 aabe 1D Processor single_pulse 1 jdf O x File Options PreTransform Window Transform PostTransform Display Preferences alas aawa a au Pree C Pacas ESS SS PS Oe P s _ E FAR D IT J eee 23 2 nee NTE a 3 trapezoid3 0 80 4 zerofill 1 G 5 fft 1 TRUE TRUE e 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 Cl en ees 7 owe fT gt n ca QU aloo aR Zom 95 Gain _ FALSE W On imc m PO Po 4 gt Oo iT Paaa in 7 1 5 s C i Of s O 5 od rs 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 A X parts per Million 1H Apply gain PP s0r s n 5 Release the mouse button Change of the Y gain of a spectrum ends NM ECA ECX U SP 3 1 27 1 FUNDAMENTALS OF DELTA 1 4 THE PROCESS LIST This section explains the process list used as fundamentals for data processing in Delta 1
37. 14 AKS anita 2 21 B sieci s EE E E T 3 16 Baseline correction v ccccececeseseeeeeeeens 2 17 PSS nannaa 3 16 NM ECA ECX U SP 3 Bottom S11 QGP sc vticaceseccnvacddinsaaseatannnes 3 16 C Canceling the DC offset aa 2 7 Changing modes in the cursor tool 1 12 Changing process parameters 1 38 Changing the Y gan en 1 27 Check that the process list has performed jvcictsetsnsecariiatisnincaberetss 1 44 Wai S EE E E E 2 38 Connection Tool window 0 6 8 C ontour line level button 3 16 Copy of a reference value 2 25 Current Integration ccccesecseserseseee 2 34 CUSOr E 1 16 Cursor Mode 5 10 12 10 32 SOT LCP ea 1 10 Cursor tool display eicere 1 10 Curve Analysis Tool 1 9 D Data processing of phase sensitive 2D data ne 3 30 Data project Reeerenr en rere erent ree 3 18 Da Oot aage 1 4 Data Slate Window ccecce 6 1 8 1 Ey oi c EU P E S 10 29 BE e E T 10 30 DeconvolUtoi sanr 2 48 Delete PIP button cenere 2 43 Deleting a selected process 1 36 Deleting all processes 1 37 Delta Console window cenen 1 1 DIECO ninan 1 47 Pies n 9 7 Display area of a spectrum n e 2 44 Display format of a peak list 2 32 Display of 3D data aaee 8 1 Display position of an integration N E PAPET E E 2 36 DSO ay UNUS srsiiisiissnisuss 10 9 10 28 Displaying the results of peak DICK ANd integration esenee 7 2 Bar PPE AEE E T 3 3 INDEX Draw Components 1
38. 2 sexp 0 2 Hz 0 0 s 3 trapezoids O 80 4 zerofill 1 5 fft 1 TRUE TRUE 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 JIJ j m Gain _ FALSE 200 0 100 0 400 0 0 BEE ee mmr 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0110 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 In the case of the nD Processor window click on the O pen Data From Disk button A aabe nD Processor cosy 1 jdf IE 1 40 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA e Ne 2 Click on the Open Processing List button The Open Processing List window opens el aabe Open Process List _ Path usr delta global process_lists Directory Filename Fig 1 11 Open Processing L ist window 3 Select the target process list from the process lists 4 Click on the Ok button The selected process list is read NM ECA ECX U SP 3 1 41 1 FUNDAMENTALS OF DELTA 1 4 46 Reading from another window displayed on the screen 1 Click on the Open List By Fingering Processor button in the 1D Processor window FP ee faabe 1D Processor single_pulse 1 jdf Se aoe Ie sels e i SERNER A h de_balance 0 FALSE 2 sexp 0 2 Hz 0 0 s 200 0 100 0 400 0 3 trapezoid O 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 16 17 4 a Order fol Gain _JFALSE cun EEE ECC T ceia 12 0 11 0 10 0 90 80
39. 26 Be E 7 al a AR 3 27 3 2 96 Adjusting the threshold and base leVelS ccccscssessssresssstesssreesens 3 28 3 2 9c To Display the peak pick results in the Spread Sheet window 3 29 NM ECA ECX U SP 3 3 2 10 Data Processing of Phase Sensitive 2D Datta ccccsesessssssesssrseseeeeeeees 3 30 3 2 10a Phase correction processing cai carccsonisscrernanosnienciarremaanamiamnsiain 3 30 3 2 10b Positive and negative peak display CONTVO ccccceesscssessseeeeeeeees 3 36 PLE 8 a9 F A 3 37 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING a 3 1 nD PROCESSOR WINDOW 3 1 1 Composition of the nD Processor Window Title bar Menu bar Tool bar tool button A faabe nD Processor cosy W jdf File PreTransform Window Transform PostTransform Display references bed ed 3 a0 ws ea I D Axes gt IET il x i Y pomain NN Ae A e gt aii A 2 fft 1 TRUE TRUE 2 sinbell_ auto i 3 fft 1 TRUE TRUE 4 transpose Process list control button Process list Fig 3 1 nD Processor window Toggle button 4 aabe nD Processor cosy 1 jdf E oi ai 10 0 parts per Million 1H 12 0 12 0 110 100 90 80 70 60 50 40 30 20 10 0 10 20 X parts per Million 1H Fig 3 2 nD Processor window after data processing NM ECA ECX U SP 3 3 1 3 2DNMR DATA PROCESSING oe In the nD Processor window display of
40. 4 NM ECA ECX U SP 3 4 ARRAY DATA PROCESSING 4 Set an appropriate window function The operation is the same as changing the ordinary 1D data window function 5 Perform the phase correction to obtain an appropriate phase correction value The operation is the same as that performed the ordinary 1D data phase correction 4S Be sure to perform manual not automatic phase correction 6 Close the1D Processor window The window function and the phase correction values obtained in Steps 4 and 5 are automatically entered into the processing list in the nD Processor window A aabe nD Processor single_pulse 252 jdf 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 100 4 zerofill 1 3 05 fft 1 TRUE TRUE 6 phase 48 0 50 4 Wg G Jl Bill I l l l l lolle lla im 7 Click on the Process File And Put In Data Slate button After performing data processing of the processing list for the first to nth measure ment data sets the processed data sets are displayed in the Data Slate window 8 Select Expansion Linearize from the menu bar in the Data Slate window 1D data is displayed This data is used to observe the change in intensity of the Specific signal such as in 90 pulse and decoupling map experiments faahe Data Slate single_pulse 253 jdf File Options View Project Slicing Expansion Tools Analysis Separate Slices Overlays Track Zooms Set Step Inter
41. 45 A 1D slice data is taken using the i 1D slice the selected axis with the list in the selected level button the window function can be evaluated for one dimensional NMR data and the parameter can be optimized NM ECA ECX USP 3 3 2DNMR DATA PROCESSING me el 3 2 2c Changing a window function 1 Select the domain that changes the window function in the nD Processor window 2 Select the window function in the process list Qs aabe nD Processor cosy 1 jdf ESqea_ TE 2 sinbell_ auto 3 ppm 3 fft 1 TRUE TRUE 4 transpose C3 oS CS oo E a ee ee ee ee S p E D E E E IS JORE The window function is highlighted 3 Click on the amp Change button 4 Select the target window function from the Window menus in the menu bar The window function of the process list changes to the selected window function 5 Click on the Toggle between the processing list view and geometry view buttons Re processing of the process list is performed and the result is displayed Change the parameter value of the selected window function If necessary NMECA ECX USP 3 3 9 3 2DNMR DATA PROCESSING meo Se 3 2 2d Setting up two or more window functions Two or more window function can be set up Setting up is performed separately The results are multiplied The multiplication can be applied to input data 1 Select the domain which adds a window function from the nD Processor window 2 Click on the wind
42. 7 S Sparsed _ ios esa 256k 3 R Revision_time wl2 OCT 2003 13 18 43 2 0CT 2003 13 18 43 single pulse 54477498 Comment Sample ID Creation time 3 Click on the Ok button In the case of one dimensional data the 1D Processor window opens In the case of multi dimensional data the nD Processor window opens E Version number The version of a file is supported by Delta On both sides of the hyphen a version number is added behind a file name jdf of the file extension is appended next Before processing a data set the file of a different version with the same file name as the Original data is created automatically the original data set is never processed Therefore have no fear of destroying original data If the user saves data using the same file name version number may become large Because data may also be deleted after using the copied data for processing it is also common for the version number of the listed file is discontinuous When afile version is not selected in the Open Data for 1D Processor window the data of the newest version that has the largest number is read E Directory Although selection of a local directory and a global directory can be performed in the Open Data for 1D Processor window the user uses the local directory The global directory is write inhibited If you click on the button the file list of local directories appears on the file list box in the
43. A S oae zo aoo 22am 2am 5 a a a L Sa a iat is In the above example two lines are displayed in yellow showing that two integration curves are selected at present 7 4 NM ECA ECX USP 3 7 SPREAD SHEET C 7 3 PRINTING TABLES Click on the Plot Spread Sheet button of the Spread Sheet window The table is printed NM ECA ECX U SP 3 7 5 7 SPREAD SHEET 7 4 STORAGE USING ASCII FILE 1 Click on the Save Spread Sheet in ASCII button of the Spread Sheet window The Save File window opens 2 Enter the filename into the filename input box in the Save File window K Save file eee Filename input box Fig 7 2 Save File window 45 When creating a new directory after specifying a directory name in the Path input box click on the 7 button Create the directory and move it A fter that enter the filename to save It into the filename entry box 3 Click on the Ok button The table in the Spread Sheet window is saved under the filename specified in Step 2 7 6 NMECA ECX USP 3 TREATMENT OF 3D DATA CL PEFPL T OF DD fh reed ee ate eae EE err ere eee ere 8 1 8 1 1 BD Viewer WINdOW sssrin 8 1 8 1 2 Data Slate W indoW eeeeererrnn 8 1 8 2 SLICE OPERATION OF 3D DATA wcccceeeccccccccsseceeeeeccecccceeeeesecceecctreeneseeseeeneees 8 2 Bak Fe ee N E a naan nannies 8 2 8 2 2 How to Use 3D Slice Plotter ccce 8 4 NM ECA ECX U SP 3 8 1 DISPLAY OF 3D DATA 6 TREATMENT OF 3
44. ASCII Oca ea Delta exes ED eee ep Pei ac TAES nei a e Felix Win Es cae Hs as poo ee SIMPSON Here the numbers in the table refer to the following conditions Number Conditions 1 1D 2D A bsolute Phase sensitive mode Relaxation time 2 1D 4D 3 1D Only 4 1D 2D A bsolute Phase sensitive mode 5 2D Phase sensitive mode 5 1D 2D A bsolute Phase sensitive mode 3D A bsolute Phase sensitive mode Relaxation time 7 1D 2D A bsolute Phase sensitive mode 3D A bsolute P hase sensitive mode 8 1D 2D A bsolute NM ECA ECX U SP 3 1 61 1 FUNDAMENTALS OF DELTA 1 6 2 Importing Data Importing data can be automatically performed at the time of reading in data Here an example which imports and processes ALPHA 1D NMR data will be shown 1 Click on the Data Processor button in the Delta Console window fl aabe Delta File Processors Viewers Tools Analysis Acquisition ie a 45 w Delta NMR Processing and Control Software Copyright 1990 2003 by JEOL USA Inc Yersion 4 3 Beta 01 02 04 21 11 Linux 21 CFR part 11 technical features are enabled Path usr people aaberfiles data Format JEOL Delta Filter Filename Version N Select J EOL Alpha in the Format list 3 Select Foreign Data in the Directory list 4S When the file is stored in directories other than Foreign Data specify the directory of a storage place to Path 4 Select the file displayed in the file
45. All processing items of the process list are performed and storage of the phase information is performed E When two or more phase processes are set in the process list W hen two or more phase processes are set to the process list phase correction has the same result as it that the phase correction were carried out adding the value of PO and P1 respectively 2 16 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING a one ae 2 2 6 Baseline Correction W hen the baseline of an NMR spectrum corrected phase is distorted it can be corrected by the following procedure Both automatic and manual baseline correction are provided 2 2 6a Automatic baseline correction Select PostTransform Baseline Correction Baseline Correct or click on the Base Correct button in the 1D Processor window B aseline correction processing is included in the process list Execution of a process corrects a baseline 2 2 66 Manual baseline correction 1 Select PostTransform Baseline Correction Baseline Correct Interac tive in the 1D Processor window B aseline correction processing is added to the process list Q A aabe Smooth 1st Derivative Trig Fit Smooth 1st Derivative Trig Fit Smooth File Options PreTransform Window Transform PostTransform pec eet Preferences alee 4 aoras AE aaa a 2 H 5 fft 1 TRUE TRUE 6 machinephase 7 ppm g fas
46. Delete the PIP Deletes the PIP box E Phase mode This mode corrects a phase CO Z ct O Button name Explanation ae EREE Adjusts display phase parameter PP bal ae eterna Corrects O order phase P0 parameter a the Phase P1 Corrects first order P1 parameter a Ea Pick position Reads a peak position NM ECA ECX U SP 3 1 19 1 FUNDAMENTALS OF DELTA Z E Molecule mode This mode displays a structural formula and a molecular formula to the geometry Button name Explanation Create a Molecule Specifies the range when creating the Molecule window M ove Resize the Molecule window M oves the Molecule window and changes Its size select the M olecule Selects the Molecule window Del ete the M olecule Deletes the M olecule window Select an Atom Selects atom in the Molecule window Select more peaks Selects a peak cael al a el Ro U nselect peaks Cancels peak selection z0 z 5 5 5 2 2 2 O O O E Measure mode This mode creates a measure ruler on the data Button name Explanation Creates the measure range in the arbitrary places of the Create a M easure data processing display range A SARA ee ea ee Create a M easurein X Creates a measure range in the X direction CreateaMeasureinY Creates a measure range inthe Y direction Resize a M easure Changes a measure range Resize a M easureinX Changes a measure range in the X direction b
47. Display Units Mode Class Molecule Mode View Molecule VANN NNN NN Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V ZS Items in bold letters change according to the Mode Fig 10 2 Pop up menu when the cursor tool is not displayed VVVVVVVVV i NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA C E Menu items Item Explanation Display of item Level Tool Displays the level tool Options Sets the display item All mode Logarithm Base Changes the unit for logarithm display Display Units Changes a unit of the X axis M easure C ursor Labels Changes the setting item for Cursor and M easure M easure C ursor Font Size Changes the font size for displaying Cursor and M easure M easure Cursor mode M easure C ursor Decimal Changes the decimal points position for displaying Precision Cursor and M easure Color of Selected O bject Changes the color of the selected text F ont of Selected T ext Changes the font of the selected text Size of Selected T ext Changes the font size of the selected text Annotation mode Attribute of Selected Text Changes the character style of the selected text when text appears Outline of Selected T ext Changes the outline of the selected text R otation of Selected T ext Changes the direction of the selected text M ode Class Changes the cursor All mode Zoom M ode Changes various setting
48. Displays X axis Displays Y axis NM ECA ECX U SP 3 ltem E Logarithm Base Item 2 e 10 E Display Units Item Hertz ppm Percent Points Peak Units M easure C ursor Unit R eset Cycle 10 DISPLAY FUNCTIONS OF PROCESSING DATA Logarithmic X Ruler Sh Alt X Show Number of Points Sh Alt E Show Ruler T ype Sh Alt E Display Clock Time 5 Explanation Displays X axis with logarithmic scaling Displays point numbers on X axis Display ruler type on X axis Displays with human time Explanation Displays as base two logarithms Displays as natural logarithms Displays as common logarithms Displays X axis in H ertz Displays X axis in ppm Displays X axis in percent Displays X axis in points Explanation Hertz Displays the chemical shift of picked peak in H ertz ppm Displays the chemical shift of picked peak in ppm Percent Displays the chemical shift of picked peak in percent Points Displays the chemical shift of picked peak in points Ruler Units Displays the chemical shift of picked peak in the same unit as that of X axis ruler Hertz Displays the unit of measuring range as H ertz ppm Displays the unit of measuring range as points Percent Displays the unit of measuring range as percent Points Displays the unit of measuring range as points Ruler Units Displays the unit of the peak pick in the same unit as that of X axis ruler
49. FFT for data using the digital filter Generally TRUE is specified It is ignored for data using only an audio filter Norm performs normalizing signal intensity Generally speaking TRUE is speci fied NM ECA ECX U SP 3 2 13 2 1D NMR DATA PROCESSING 2 2 5 Phase Correction This corrects phase distortion of the spectrum after FFT Both manual and automatic phase correction are provided as methods of phase correction 2 2 5a Automatic phase correction Two kinds of processes Machine Phase and Automatic Phase are provided for automatic phase correction M achine Phase is the function used to obtain a P1 phase from calculations based on measurement conditions This offers the advantage of the high accuracy P1 phase correction without regard to spectrum line shape However Machine Phase supports only pulse sequences for a Single Pulse Automatic Phase is the method of obtaining phase from the spectrum line shape Although the general pulse sequence is supported widely the accuracy of phase correction depends on the line shape and the spectrum baseline Select PostTransform Phase Machine Phase or PostTransform P hase Automatic Phase in the 1D Processor window Automatic phase correction processing is included in the process list If you click on the Machine phase button in the 1D processor window M achine phase is included in the process list 2 2 55 Manual phase correction Zero and first order phase correction are per
50. M ode Class Phase Mode View Contour 1 M esh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVV VY Mode Class Cursor Level Tool Options Logarithm Base Display U nits Measure Cursor Labels Measure Cursor Fontsize Measure Cursor Decimal Precision Peak Positions Mode Class Cursor Mode View Contour 1 M esh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V Mode Class Integral Level Tool Options Logarithm Base Display U nits Peak Positions Mode Class Integral Mode View Integration Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVV Mode Class Molecule Level Tool Options Logarithm Base Display Units Peak Positions M ode Class Molecule Mode View Molecule Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVV it
51. OF PROCESSING DATA If you click the right button on a data processing screen such as 1D Processor Data Slate and 2D Viewer a pop up menu appears Here the contents of the pop up menu are explained The displayed items change according to the display window existence of the cursor tool display and set up M ode Class 10 1 POP UP MENU OF 1D DATA SCREEN oimwnnirnnanwnwantiamenn 10 1 10 1 1 When Cursor Tool is not being Displayed sssssssisesrrrerrrrerrrrrrrrrerrrrerrenn 10 1 10 1 2 When Cursor Tool is being Displayed cccsscssssesssessssetessressnreesaes 10 5 e aa EE 0 AA 10 7 10 2 POP UP MENU IN TWO DIMENSIONAL DATA SCREEN eere 10 19 10 2 1 When Cursor Tool is not being Displayed ccssesssressssresssresenseeseees 10 19 10 2 2 When Cursor Tool is being Displayed c ccsssscssssesssreseseesesressnrerens 10 23 We aa Ea LC aR 10 26 NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA im a 10 1 POP UP MENU OF 1D DATA SCREEN The pop up menu displayed on the 1D data screen of 1D Processor DataSlate and 2D Viewer is explained below 10 1 1 When Cursor Tool is not being Displayed W hen the cursor tool is not being displayed it is minimized if you click the right button of the mouse on the geometry of 1D Processor or Data Slate window a pop up menu as shown in Fig 10 1 appears 4S The cursor tool can be displayed by clicking its tab button or right click ing O ption Display Sho
52. Open Data for 1D Processor window The local directory is specified to DATA of the delta_configure file NM ECA ECX U SP 3 1 47 1 FUNDAMENTALS OF DELTA 1 5 1b Reading data to a Data Slate This section shows how to read processed one dimensional NMR data finished data processing into a Data Slate 1 Click on the Data Slate button in the Delta Console window 4 aabe Delta File Processors Viewers Tools Analysis Acquisition Delta NMR Processing and Control Software Copyright 1990 2003 by JEOL USA Inc Version 4 3 Beta 01 02 04 21 11 Linux 21 CFR part 11 technical features are enabled Version display box File list box i h K F 2 nll af a ee l 1B 1310 c 205k ppm R 6 JAN 2004 13 03 06 2 OCT 2003 13 19 43 single_pulse 5 477493 Data information display box Fig 1 13 Open Data for Data Slate Window 2 If you specify the file name in the file list box and a version in the version display box information will be displayed on the data display box Verify the contents of a file to be read 3 Click on the Ok button The Data Slate window opens 1 48 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA ae one ae 1 5 1lc Reading data to Data Viewer This section explains how to read processed two dimensional NMR data finished data processing into 2D Viewer 1 Click on the Data Viewer button in the Delta Console window to aabe Delta File Processors
53. Overlaying Additional Data in One GEOMELY ceessceseseereesstresssresseees 6 5 6 3 3 Display Control When M ultiple Geometries are Displayed 6 7 6 3 4 Display Control for M ultiple Data in a Geometry 6 11 Oe PEAR PICK ARE INTEGRATION seetamncenumnnnninwanuenann 6 15 NM ECA ECX U SP 3 6 DATA SLATE ae a 6 1 DATA SLATE WINDOW The Data Slate window is used to display multiple data sets for which data processing is complete You can manipulate 1D and 2D data together J L HEEE ae Ww FUL m ta L n J a m m wy i pe n LT I 10 0 80 60 40 20 2 10 0 80 6 0 40 20 2i X parts per Million 1H X parts per Million 1H File Options View rsisi Slicing Expansion Tools Analysis ale m a 3 9f 6 J gt 2 0 4 0 60 80 10 0 12 0 14 0 70 60 50 40 30 20 1 4 parts per Million 1H 0 10 0 80 60 40 20 0 2 atl 7 0 60 50 40 30 20 16 X parts per Million 1H parts per Million 1H Fig 6 2 Data display in the Data Slate window example 2 NM ECA ECX U SP 3 6 1 6 DATA SLATE i i 6 2 DISPLAYING DATA SLATE WINDOW l Click on the py Data Slate button in the Delta Console window K Delta The Open Data for Data Slate window opens Ro pen Data for Data Slate D l Path usx people msenhara files data Format JEOL Data Fier E Directory Filename Version x m Mdl single pulse _ i4 pi i a en eee Version display box
54. P1 automatically When Hold P1 is set to TRUE the phase is corrected by only PO Considering pulse duration filter type filter band width dead time and delay time corrects phase automatically Correct for phase distortion caused by digital filter to the original phase Eliminates the information for data specified by Center and Width and corrects phase automatically considering pulse duration filter type filter band width dead time and delay tim Performs Deconvolution with Lorentzian for the peak which is specified Center Width and Line Width Detects a ridge and eliminates it in the range which is specified by StartCoord and StopCoord A djusts the scale to the specified value Performs smoothing processing Selects a part of the data and outputs it Select dimension with Dim 9 5 9 HOW TO USE PROCESSING FUNCTIONS 9 6 ltem Symmetrize Tilt Zero Region Explanation specify the range by Start and End Performs symmetrization Select Cosy J Resolve Inadequate and Filter for processing type M oreover specify Threshold Performs Tilt processing with specified A ngle value Replaces the region specified by Start and Stop with ZERO or NOIZE NM ECA ECX USP 3 9 HOW TO USE PROCESSING FUNCTIONS 9 5 DISPLAY Item Bell Copy Copy Data Display Signal Noise Display window E xport File Hertz Integrals Peaks Peak Pick Integrate Play Plot NM E
55. PROCESSING E Other functions in PIP mode There are also the following functions in the cursor tool PIP mode The transfer and resizing of a domain box blue which were displayed on the whole M ove R esize PIP zoom region button Moves and resizes the range box blue by default displayed in the whole spectrum The PIP box range may also be changed simultaneously Delete PIP button Deletes the selected PIP box Click on the center mouse button to the PIP box that you want to delete E To arrange the PIP box Select Prettify from PIP mode or press the P key on the keyboard ambla m rr Reset View Home Reset All Dims Sh CtHome Unzoom Bksp Scale End Unsceale X 5h End Cycle Slot PeUp Cycle Slot PgDn Pan Y Dn Pan Up Pan x Lft Pan X Ret Expand Y Ctl Dn Expand Y CtlUp Expand X Ctl Lft Expand X Ctl Ret Prettify P Delete Selected D Delete AN R The PIP box aligns NM ECA ECX U SP 3 2 43 2 1D NMR DATA PROCESSING ameme a 2 2 14 To Set Up the Display Area of a Spectrum Y ou can set up the display area of a spectrum numerically 1 Move the mouse pointer to Tools Analysis View Control in the menu bar of the Delta Console window and release the mouse button The View Control window opens K WICC On ee Display area parameter input box Fig 2 12 View Tool window 2 Click on either the Specify End Pts or Specify Size button Sp
56. Slate window Changes the display positions of the spectrum selected from Offset overlay the spectra that overlap in the Data Slate window in the vertical and horizontal direction a Selects the target spectrum when overwriting the spectra in ic Cycle overlays the geometry Changes the display position of the spectrum selected from Offset overlay vertically spectra in the Data Slate window that overlap in the vertical direction Changes the display position of the spectrum selected from spectra in the Data Slate window that overlap in the horizontal direction Offset overlay horizontally E Select mode This mode selects a data and a geometry Button Button name Explanation Pe Select a geometry Selects the target geometry Selects the target spectrum of operation when overwriting e in the one geometry Specifies the target when limiting the range in one geometry For example the target range of the Zero Region function in the 2D viewer window may be specified EA NM ECA ECX U SP 3 1 15 1 FUNDAMENTALS OF DELTA E Region mode This mode displays the selected range to another geometry Specifies the range when creating a PIP box In the Presentation Manager window the range is specified in the creation of a Box or 2D Phaser Performs transfer of the PIP box and changes its size In the Presentation M anager window transfer of the Box and size change are performed l Deletes the PIP
57. Viewers Tools Analysis Acquisition Delta NMR Processing and Control Software Copyright 1990 2003 by JEOQL USA Inc Yersion 4 3 Beta 01 02 04 21 11 Linux 21 CFE part 11 technical features are enabled Directory Filename Version Favorites aj 4 at Version e heach 1 display box EF Ld isingle pulse Da atin File list box 2D 1024r 1024r 6M ppm ppm RR 6 JAN 2004 13 00 55 7 22 OCT 2009 1437 24 j j absolute value COSY 5 476155 Data info rmation display box Fig 1 14 Open Data for Viewing window 2 If you specify the file name in the file list box and a version in the version display box information will be displayed on the data display box Verify the contents of a file to be read 3 Click on the Ok button The 2D Viewer window opens NM ECA ECX U SP 3 1 49 1 FUNDAMENTALS OF DELTA 1 5 1d How to search for data The Open Data for Processing window provides the File Search function and can search for measurement data or a processing data with various conditions WE Search procedure 1 Click on the A Search for Files button in the Open Data for Processing window ial aabe Open Data for Processing jusr people aaberfiles datai 4 _ i E a ooh ki e 1 f as m ET 4 n J Le el 1D 16384c 256k 3 R 2 OCT 2005 13 16 43 2 OCT 2003 13 18 43 4 aabe File Search Options Match _ Search Date _ Search Names
58. _ Search Sizes _ Search Dimensions _ Search Processed _ Search Parameters Fig 1 15 File Search Window 2 Specify search conditions Date file name data size number of dimensions existence of processing and parameters can be specified to search conditions respectively M oreover two or more conditions can be specified simultaneously 1 50 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA al faabe File Search Options Match Search for files under _ Search Date _ Search Names _ Search Sizes 7 Search Dimensions of Dimensions GFI Search Processed 3 Click on the Search button NM ECA ECX U SP 3 A search result appears fusr penple aaherfiles data cosy 1 jdf hneach 129 jdf Jusr peopleaabe files data 3D hneach 129 jdf usr peopleaabe files data Automation Test CAHE COSY 1 jdf CAHE COSY 5 jdf CAHE DOF COSY 1 jdf CAHE FLOCE 1 jdf CAHE GRADIENT COSY 1 jdf CAHE GRADIENT DOF COSY 1jdf CAHE GRADIENT HMBC L jdf CAHE GRADIENT HMBC 5 jdf 4S in order to stop a search of a file on the way click on the Cancel button displayed during the search CAHE GRADIENT HMBC 1jdf CAHE GRADIENT HMBC 5 jdf 1 51 1 FUNDAMENTALS OF DELTA 4 Click on the target file to select The processing button is displayed at the bottom of the window E A aabe File Search Options Match Action Search for files under D usr people aaherfiles datad jusx people aahbe files dat
59. a text in any where in the data processing display range Edit a text annotation Changes a text Create a Rectangle Creates a rectangle in an arbitrary places of the data processing display range Creates s straight line in an arbitrary places of the Create a Line data processing display range Creates an arrow in the arbitrary place of the data OTERA ANTON processing display range Creates a two sided arrow in an arbitrary place of the data reae POUDIE AMOW processing display range E E 1 18 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA Button name Explanation M ove Resize Annotation Moves the text or changes Its size Delete annotation Deletes a text Select annotation Selects the text Add Select annotation Selects a text in the state in which text is selected cf Zee el Deselect annotation Cancels selection E PIP mode This mode displays the selected range to the same geometry Button Button name Explanation Elf Create a PIP by zoom Creates the partial spectrum PIP box from the whole region spectrum region M ove Resize PIP zoom Moves the PIP box made in the Create PIP by zoom region region or changes its size Inserts an entire spectrum in the arbitrary positions of the data display range The inserted spectrum can change a range in Zoom mode Ey M ove R esize the PIP Moves the PIP box made in Create PIP or changes its size a E B O D D cr D v H oO
60. ae er at PR or aye ie Sa E Ta ql 15 Click on the View button The Resulting File window opens and the calculated data is displayed Judge from the data whether or not the calculation formula is appropriate If itis not appropriate change the value in the n value or u value input box Every time you change the value calculation is automatically executed and the calculated data is updated and displayed 16 Click on the View button The Resulting File window closes 17 Click on the OK button The calculated result is displayed in the Data Slate window The filename of the calculated result displayed in the Data Slate window is the same as on the File A button Save it under a different filename if necessary 18 Click on the Close button The File Math window closes NM ECA ECX U SP 3 5 5 DATA SLATE The data slate is an all purpose data display and analysis tool that can accept 1 2 3 or 4 dimensional data While Data Viewer and Data Processor allows you to manipulate only one data set Data Slate allows you to manipulate more than one data set in one window This data slate lets you easily overlap and connect data for comparison analysis and plotting DL DATE SLATE NDOT snpianntminincsinentcieneoean 6 1 6 2 DISPLAYING DATA SLATE WINDOW sapaiiiiieceenniniisnienminebaren 6 2 6 3 ADDITIONAL DISPLAY OF PROCESSED DATA srren 6 3 6 3 1 Displaying Additional Data in Another Geometry cecesessesssseesesereen 6 4 6 3 2
61. along the X axis Expands the display range along the X axis Explanation Expands the surrounded area M oves the spectrum in the vertical direction by the Y ruler and in the horizontal direction by the X ruler Expands or reduces the spectrum in the vertical direction by the Y ruler and in the horizontal direction by the X ruler Expands and reduces the spectrum in the vertical direction Expands and reduces all the spectra overlapped in the vertical direction Changes the display position in the vertical and horizontal direction for the selected spectrum from the overlapped spectra Displays the overlapped spectra W hile the spectra are displayed overlapping changes the display position in the vertical direction 10 11 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Offset overlay in X E Select Mode Item Select geometry Cycle overlays Apply box analysis E Region Mode Item Create region M ove R esize region Delete region E Cursor Mode Item Create cursor M ove cursor Select cursor Delete cursor E Reference Mode Item Grab position for reference Paste reference Paste reference to nearest peak Paste reference to all geometries Cycle overlays 10 12 7 emas Explanation W hile the spectra are displayed overlapping changes the display position in the horizontal direction Explanation Selects a geometry for operation W hen overwriting spectra in the one geome
62. area The display area of the inserted spectrum can be changed by the Zoom mode M oves the PIP box created by Create PIP and changes its size 10 35 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Explanation Delete PIP Deletes the PIP box 4S W hile the cursor tool is in the display these items are in the A Item Explanation Prettify P Arranges the PIP boxes E Phase Mode Item Explanation Adjust the Phase PP value Adjusts the display phase parameter PP Adjust the Phase PO value Corrects the zero order phase parameter P0 Adjust the Phase P1 value Corrects the first order phase parameter P1 Pick position Reads a peak position E Recenter O 4S While the cursor tool is in the display these are in the X a B abe BH Recenter R In the overlay data returns only the selected data to the original position Recenter Def D In the overlay data returns the display position of each data set to the positions in File Preference of the Delta Console window Recenter All A In the overlay data returns to the original position E Molecule Mode Item Explanation Create M olecule window Specifies a range when creating a M olecule window M ove R esize M olecule M oves the M olecule window window Select M olecule window Selects a M olecule window Delete M olecules window Deletes a M olecule window Select Atom Selects atoms of the M olecule window Select more peaks Selects more peaks Unselect peaks Canc
63. box al PAEO The Box is deleted in the Presentation M anager window E Cursor mode This mode performs the operation for baseline correction and display of the difference between two points Button Button name explanation 4 Create a cursor Creates a new cross cursor M ove a cursor M oves the position of the cross cursor Select a cursor Selects the cross cursor E e e E Ea Delete a cursor Deletes the cross cursor E Reference mode This mode sets up the reference of the chemical shift for a axis marker Button name Explanation Grab a position for Reads the frequency of the position specified in a spectrum reference as a reference Paste a reference Pastes the reference on the specified position Paste a reference to Pastes the reference on the peak in the nearest peak of the nearest peak specified position Paste a reference to Pastes the reference on all the geometry s overlapped all geometries display If you click on the geometry s overlapped display the selected geometry will move to the next E wo F ste AE G Cycle overlays 1 16 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA E Peak mode This mode performs the peak picking operation Button name Explanation Create a peak Sets up the top of the peak in the neighborhood as a new peak E Force create a peak A dds the specified position as a peak D le Delete a peak Deletes a peak A djust the peak
64. button The new macro button will be added to the tool bar of the 1D Processor window 2 4 NM ECA ECX USP 3 2 1D NMR DATA PROCESSING 4 Click on the Define button in the 1D Processor window then click on the macro button added to the tool bar The Define M acro window opens to aabe Define Macro a Abs Adaptive High Pass Align Offset 5 Select the function to assign to the new button from the Operator menu then click on the Append button it aabe Define Macro de_balance 0 FALSE sexp 0 1 Hz 2 0 s trapezoid 0 90 100 fft 1 TRUE TRUE 6 Click on the Apply button The function selected in step 5 is assigned to the new macro button in the 1D Processor window NMECA ECX USP 3 2 5 2 1D NMR DATA PROCESSING 2 2 1DDATA PROCESSING Data processing of one dimensional NMR data is roughly divided into 5 processing steps These are e Pre processing data preparation before FFT e Multiplication of Window function e FFT e Post processing processing after FFT e Data display Each processing is classified and stored in the pulldown menu Pre Transform Window Transform Post Transform and Display in the tool bar of the 1D Processor window Data processing is performed combining these steps c Refer to the Delta Programmer s Reference Guide for details an each function 4 aabe 1D Processor single_pulse 1 jdf oo x File Options Pr
65. by the same name already exists the version number is raised by one 1 56 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a one ae 1 5 2b Saving processing data E Saving 1D NMR data in the 1D Processor window When saving the data with the same file name Click on the Save Processed Data to Disk button in the 1D Processor window 4 faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform sel et Preferences ENAC OAR l ESAs STEM ete s x5 1a 1 de_balance 0 FALSE ES 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 4 zerofill 1 5 fft 1 TRUE TRUE 200 0 100 0 400 0 0 1 0 2 0 3 04 05 06 0 7 08 09 10 11 121314 1 5 16 17 JA T X seconds 1H Order Eoo Gain _JFALSE Po a G 4 0 10 20 3 0 40 5 0 6 0 7 0 80 9 0 10 0110 abundance 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 y X parts per Million 1H PP 5o ThelD processing data is saved At this time the version number automatically increases for the same file name NM ECA ECX U SP 3 1 57 1 FUNDAMENTALS OF DELTA When saving the data to an other file name Select File Save As in the menu bar of the 1D Processor window aabe 1D Processor single_pulse 1 jdf Fit Options PreTransform Window Transform PostTransform ali a Preferences Sn APES Eee S TEAT 1 dc_balance 0 FALSE E 2
66. chemical shift of picked peak in point Ruler Units Displays the chemical shift of picked peak in the same unit as that of X axis ruler M easure C ursor Hertz Displays the unit of measuring range as H ertz ii ppm Displays the unit of measuring range as points Percent Displays the unit of measuring range as percent Points Displays the unit of measuring range as points Ruler Units Displays the unit of measuring range as the same unit as that of X axis ruler Returns to the initial settings Returns to the setting value one step prior to the present one Y Ruler Displays Y axis in Hertz Displays Y axis in ppm Displays Y axis in percent Displays Y axis in points Hertz Displays the chemical shift of picked peak in Hertz ppm Displays the chemical shift of picked peak in ppm Percent Displays the chemical shift of picked peak in percent Points Displays the chemical shift of picked peak in point Ruler Units Displays the chemical shift of picked peak in the same unit as that of Y axis ruler M easure C ursor Hertz Displays the unit of measuring range as H ertz a ppm Displays the unit of measuring range as points Percent Displays the unit of measuring range as percent Points Displays the unit of measuring range as points Ruler Units Displays the unit of measuring range by the same unit as that of Y axis ruler Reset Return to the initial setting Return to the setting of before one step 10 28 NMECA
67. data display area 4 Determine the slice position as follows a Select Peak mode using the cursor tool of the data display area b Click on the Force create peak button in the Peak mode C Click a MO n to slice in the data display area A peak position marker appears at a slice position 8 4 NMECA ECX USP 3 6 TREATMENT OF 3D DATA 8D Slice Plotter ubS_Sd_ct_hnco_wgh_data1 6 File View Tools 7 Orientation man ho a j _ 119 2500 116 1250 113 0000 110 5000 109 2500 104 8750 98 6250 in x Y parts per Million 5 Specify the number of slice planes to print on one sheet of paper in Plots per Page of the 3D Slice Plotter window iro One slice plane is printed on one sheet _6Plots 6 slice planes are printed on one sheet 6 Click on the gt ust Plot Slices Checked in Orientation below button in NM ECA ECX U SP 3 the 3D Slice Plotter window The slice plane of the specified slice position is printed 4S Click on the Show Slices in a Data Slate button A slice plane is dis played in anew Data Slate window However specification of Plots per Page is not possible in this case 8 5 HOW TO USE PROCESSING FUNCTIONS The Delta program provides various functions for data processing Here various processing functions are explained the order in which they appear in the pull down menu of 1D and nD proc
68. displaying a comment select Options Annotations in the right mouse button The comment is saved together with data Save the data set at a hard disk after creating a comment E To create a comment 1 Select Annotation mode from the cursor tool 2 Selectthe T Create text annotation button in Annotation mode 3 Move the mouse pointer to the position where it creates a comment and click on the left mouse button The mouse pointer changes to a text cursor At this time the input direction can be changed using the Page U p or key 4 Type a text from the keyboard A Greek character can be input if you type it while pressing the key In addition any one line comment can be entered 5 Press the key Comment input finishes 10 20 30 40 50 60 70 80 120 110 10 0 90 80 70 60 50 40 30 20 10 0 10 H Fig 2 5 Data before writing in a comment 2 38 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING Set es a Cinnamic Acid cis 3 Hexenyl Ester CH20 aaa aromatic ii 12 0 11 0 100 90 80 70 60 50 40 30 20 10 0 410 2 Fig 2 6 Data after writing in a comment E To edita comment 1 2 3 4 D Selectthe Annotation mode from the cursor tool Click on the Edit text annotation button in Annotation mode ITZI hp LOLS ef ef el Bil Amoa Select the comment to edit using the left mouse button Click on near the lower left of the commen
69. file name after a measurement Data is saved to the local data directory usually files data NM ECA ECX U SP 3 1 55 1 FUNDAMENTALS OF DELTA E Changing the file name after measurement A file name is saved in the following procedure in the state where the data to save is displayed on the 1D Processor or nD Processor window l Select File Change Working File name in the 1D Processor or nD Processor window faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences Eeee mse SEMEF 3 alaj MDM 2 sens 02Hz 0 0 s 3 trapezoid3 0 80 4 zerofill 1 fft 1 TRUE TRUE y ir H ae 0 10 20 3 0 4 0 5 0 60 7 0 80 9 0 uv a 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 M X parts per Million 1H PP 50r Amy The Rename Data File to window opens est faabe Rename Data File to Path ETETE E Format JEOL Delta Fitter File name input box 2 Input any file name in the file name input box using the key 4S When creating a new directory after specifying a directory name in the Path input box click on the button Create the directory and move it A fter that enter the filename to save It into the filename entry box 3 Click on the Ok button The measurement data is changed to the newly specified file name When a file
70. is dis played in the data display area 0 10 20 3 0 40 5 0 60 7 0 8 0 9 0 10 0110 Reference Check that the process list has performed When the mark is displayed on the display phase processing in the last item of the check process list it shows that all processing in a process list has been performed A A aabe 1D Processor single_pulse 1 jdf 4 zerofill 1 5 fft 1 TRUE TRUE 6 cane Z 8 ee 01 02 03 04 05 06 0 7 08 09 10 11 12 13 1 4 1 5 16 17 lay Order Gain FALSE 200 0 100 0 400 0 7 0 8 0 9 0 10 0 11 0 A P EE a S H Doa A X parts per Million 1H a a 0 10 20 30 40 5 0 6 0 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 1 44 NM ECA ECX U SP 3 I FUNDAMENTALS OF DELTA ES r E in the case of the nD Processor window Click on the target button from the three buttons below Qs aabe nD Processor cosy 1 jdf eliz jae _ 2 fft 1 TRUE TRUE 3 ppm 4 transpose 7 symmetrize Cosy 24 8 transpose Melee mea Co 3 e amp BEET Button Explanation ocesrieand When the measurement data is two dimensional phase 4 Putin a 2D Phaser sensitive detection data the Phase 2D window appears after performing data the processing of a process list Process File and After performing the data processing of a process list the Put In a Data Slate Data Slate window appears al Process File and After perf
71. items in Zoom mode Zoom mode Select M ode Changes various setting items in Select mode Select mode Region Mode Changes various setting items in Region mode Region mode Cursor Mode Changes various setting items in Cursor mode Cursor mode R eference M ode Changes various setting items in Reference mode Reference mode Peak Mode Changes various settings in Peak mode Peak mode Pick Mode Changes various settings in Pick mode Pick mode Integral M ode Changes various settings in Integral mode Integral mode Annotation M ode Changes various settings in Annotation mode Annotation mode PIP Mode Changes various settings in PIP mode PIP mode Phase M ode Changes various settings in Phase mode Phase mode M olecule M ode Changes various settings in M olecule mode M olecule mode M easure M ode Changes various settings in M easure mode M easure mode View Expands reduces and resets for display All mode R eference Changes setting values for Reference mode Reference mode Peak Changes setting values for Peak mode Peak mode Integration Changes setting values for Integration mode Integration mode Annotation Changes the note set in the Annotation mode Annotation mode NMECA ECX USP 3 10 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Explanation Display of item PIP Changes setting values for PIP mode PIP mode R ecenter Changes setting values for Zoom mode Zoom mode Phase Changes setting values for Phase mode Phase mode
72. jdf File Options View Project Slicing Expansion Tools Ana cea cea LO GBlols a sl e gt 120 110 10 0 90 80 70 60 50 40 30 20 190 0 10 20 X parts per Million 1H i 1 4 NM ECA ECX USP 3 1 FUNDAMENTALS OF DELTA ae one ae 1 2 3 nD Processor The nD Processor performs two to eight dimensional data processing Processing is performed on each axis using a process list Title bar Menu bar Tool bar tool button 4 V H faabe nD Processor cosy 1 jdf File PreTransform Window Transform PostTransform Disjlay Preferences NM ECA ECX U SP 3 1 5 1 FUNDAMENTALS OF DELTA Ga 1 2 4 2D Viewer The 2D Viewer displays two dimensional data The spectra displayed are two dimensional and one dimensional data slice data projection data or high resolution NMR Title bar Menu bar Tool bar tool button al faabe 7D Viewer cosy 2 jdf File Options View Project Slicing Expansion Tools Anabyiis Display alei 1s 9 3 aol delols E project 10 0 8 0 60 40 20 0 2i parts per Million 1H 120 11 0100 90 80 70 60 50 40 30 20 10 10 20 1 0 X parts per Million 1H abundance 1 6 NMECA ECX USP 3 1 2 5 3D Viewer The 3D Viewer displays three dimensional data 1 FUNDAMENTALS OF DELTA ae ae The data displayed are three dimensional spectrum and three dimensional projections two dimensional or one dimensional projections proje
73. mode of the cursor tool 2 Move the mouse pointer to the position added as a peak and click on the mouse button The clicked position is detected as a peak and a peak marker is displayed E To delete arbitrary detection peaks 1 Click on the Delete peak button in the Peak mode of the cursor tool 2 Move the mouse pointer to the position which overlaps with the peak marker of the peak to delete and click on the mouse button The clicked peak marker is deleted E To delete a selected peak 1 Select the peak to delete Select a peak according to the iSelect only one peak marker described next 2 Press the Cursor tool button key command display button and click on Delete Del in the pull down menu displayed The selected peak marker is deleted E Selecting only one peak marker 1 Click on the K Select peaks button in the Peak mode of the cursor tool 2 Move the mouse pointer to the position which overlaps with the peak marker of the peak to select and click on the mouse button The clicked peak is selected The selected peak changes the color of a peak marker and the mark is displayed on the peak NM ECA ECX U SP 3 2 29 2 1D NMR DATA PROCESSING E To select all the peaks within a certain range 1 Click on the Select peaks button in the Peak mode of the cursor tool 2 Move the mouse pointer to the left of the peak marker group in the range to select press and hold down the mouse button Vert
74. of portions without a signal The base point marker will displayed 2 18 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING 4 Babe iBase Correct single _pulse 4 jdt Use Oursors To Set Anchor Points InSpectrumBelow Cursors To Set Anchor Points In Use Oursors To Set Anchor Points InSpectrumBelow Below 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 O parts per Million 1H wont Order b Ave Pnts fq gt gt Accept 7 Click on the Preview button The spectrum corrected baseline appears Furthermore when adding or deleting a base point is required click on the Return to Original button and perform in the original spectrum 4S Base points can be specified up to 32 points at once For 32 points or more baseline correction is repeated any numbers of times In the spectrum with a low signal to noise ratio the specified position on a base point may be changed by a noise At that time the number it centered on the base point of averaging points for calculating the intensity of a base point iS specified in the Ave Pnts input box For example if 20 is set in the Ave Pnts input box every 10 points to the right and left of the specified base point will be calculated as the average value The result will be used as a position of a base point If the End Points button is turn ON the point of both ends of the spectrum will be automatically contained in the base point 8 Click on the Accept button Baseline correction
75. process described in the process list is applied automatically When addition or deletion of a process is performed re execution of the process list is performed automatically If a complicated process list is used the CPU is occupied and processing may take time Auto Process Auto Process The contents of a process list are applied to input data and display the result on an output window When the contents of the process are changed click on the button again and apply the process list lt Process Process When adding a process from the pull down menu the process Append is added the bottom of the process list When adding the process from the pull down menu the maser process is added before the selected highlighted process When adding a process from the pull down menu the selected Change highlighted process is deleted and the process selected replaces it Cut The selected highlighted process is deleted and the deleted process is saved to the cut buffer EE WE The process saved to the cut buffer is inserted before the Paste selected highlighted process 5 ba e The selected highlighted process is deleted The deleted Delete process is not saved to the cut buffer xp Clear AIl processes in the process list are deleted 4S The Cut button and the Paste buttons can be used only in the same process list window The display phase process in the process list of the 1D
76. sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 Change Working Filename 4 zerofill 1 5 fft 1 TRUE TRUE 6 0 7 08 09 10 11 12 13 14 15 16 17 q Print List Ee a Save List f rdar Eoo Close Gain _ FALSE Open List ji H 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 12 0 11 0 10 0 90 80 70 60 5 0 40 30 20 10 2 0 X parts per Million 1H PP sor Army The Save Data File window opens ia faabe Save Data File Path usr people aaberfiles data fusripeople saberfilesidatal P a Format JEOL Delta OE Filter Coo File name input box Fig 1 17 Save Data File window 2 Enter any file name in the file name input box using the key 3 Click on the Ok button 1D processing data is saved to the newly specified file name 1 58 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA aan ae E Saving 2D NMR data in the 2D2 Viewer window When saving the data with the same file name Click on the Save Currently Selected Data To Disk button in the 2D Viewer window 4 aabe 2D Viewer cosy 2 jdf Bees 3 lel xe project Y a aie he m ma rl a a T z Z 120 11 0 10 0 90 80 70 60 50 40 30 20 10 10 20 1 0 X parts per Million 1H abundance The 2D processing data is saved At this time the version number automatically increases for the same file name NMECA ECX USP 3 1 59 1 FUNDAMENTALS O
77. sinbell_ auto 3 ppm 3 fft 1 TRUE TRUE 4 transpose 4 Set the symmetrize parameters Type and Threshold Type Select the data type according to the axis of symmetry Threshold Set the standard value to 24 9 Click on the Process File And Put In Data Viewer button or the Process File And Put In Data Slate button The jobs in the processing list are executed If you click on the button the 2D Viewer window appears after processing is complete If you click on the button the Data Slate window appears after processing is complete NMECA ECX USP 3 3 13 3 2DNMR DATA PROCESSING C E To apply symmetrization in the 2D Viewer window or the Data Slate window to 2D data after performing an FFT 1 Select Analysis Symmetrize from the menu bar in the 2D Viewer or Data Slate window A faabe 2D Viewer cosy 3 jdf File Options View Project Slicing Expansion Tools Analysis Display ea a ws os S ee wD S ca OJ J FI a Pe project Y a 10 0 8 0 6 0 40 20 0 2 1 parts per Million 1H 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 1 0 20 1 0 X parts per Million 1H abundance Fig 3 4 2D Viewer window 2 Since the pull down menu is displayed select an item for a data type Symmetrization is performed 3 14 NM ECA ECX U SP 3 3 2D NMR DATA PROCESSING a a 3 2 4 Adjusting Contour Line Display Level Change the contour line display level after 2D NMR data display is perfo
78. slice data NM ECA ECX U SP 3 1 17 1 FUNDAMENTALS OF DELTA C oC E Integral mode This mode performs the integration operation Button Button name Explanation f vi i E Create an integral Sets up a new integration range Delete an integral Delete specified an integration range Change the slope of an Sets up the baseline slope of an integration range Corrects integral the slope changing the base point marker els A djusting an integral A djusts an integration range EE EE Split integral two Cuts the selected integration curve In an arbitrary position Gain integrals in Y ae the size of the vertical direction in the integration Change offset of the Sets up the position of the integration curve on an Integrals integrals spectrum Adjusts the peak level to detect in the statistics set up at Adjust the peak threshold peak picking Adjust the noise Adjusts the noise level to detect in the statistics set up at threshold peak picking A djust the baseline Adjusts the baseline level to detect in the statistics set up at thresholds peak picking zi E E E Select integrals Select the integration range set up Select more integrals Selects more integrals in a selected integration range zE T U nselect integrals Cancels the selected integration range E Annotation mode This mode performs the operation that displays explanation note on the geometry Button name Explanation EE EET E Enters
79. the Arrow button of the display phase correction parameter PO e Press the Home key to reset an expansion of the horizontal direction 4 Correct the first order phase parameter P 1 a Expand the suitable peak that is separated from the maximum peak whose pick position marker Is displayed to the horizontal direction b Change the value using the Arrow button of a display phase correction parameter P1 to correct the peak phase C Press the Home key to reset expansion in the horizontal direction 5 Verify the phase In the case where the phase is not correct repeat steps 3 to 4 again 6 Click on the Apply button The values of phase processing and the display phase calibration parameters PO P1 and PP are added to the process list The phase correction parameters are displayed under the process list The value of the display phase correction parameters PO and P1 are set to 0 4S In this stage actual phase correction is not performed only by the phase correction value being added to the process list Only the spectrum whose phase correction was carried out is displayed 7 Click on the Process button All processing items of the process list are performed and storage of the phase information is carried out E Phase correction using the cursor tool 1 Verify that the processing of the process list is complete Verify that the asterisk is displayed after display phase processing in the process list When the asterisk
80. the Data Slate window peak information is also loaded For example if the data is loaded in the Data Slate window after peak pick or integration is executed in the 1D Processor window peak information or integration can be displayed with the corresponding display option on Peak pick and integration automatic and manual can be performed in the Data Slate window in the same way as in the 1D Processor window The Data Slate window can be used to perform peak pick and integration automatic and manual in the same way as the 1D Processor window E Curve fitting W hen data is loaded into the Data Slate window all information on curve fitting is also loaded together Then if the curve fitting has already been carried out in the 1D Processor window simply turning on the display option by selecting Options Peak Peak Deconvolve from the mouse right button menu displays the result E Comment A comment is also saved together with data Merely turning the display option on by selecting Options Annotation from the mouse right button menu displays the result The comment can be put on data in the Data Slate window in the same way as in the 1D Processor window E Spread sheet tool The spread sheet tool is used to display or print information on data such as peaks integration and attributes The spread sheet tool can be used in the Data Slate window in the same way as in the 1D Processor window E Printing data The S print bu
81. the changed window function appears in the processing data display area Change the parameter value of the selected window function If required 2 12 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING a one ae 2 2 4 Fast Fourier Transformation The time domain spectrum is changed to the frequency domain spectrum by Fast Fourier transformation FFT 1 Select Transform FFT from the menu bar in the 1D Processor window faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences Esse Pst ie gt ERETET Maximum Entropy aa NMRPipe 4 zerofill 1 Shear 200 0 100 0 400 0 5 Transpose E J T p2 fo feor P4 ooz IA DP EVETEJ Pt J 0 1 02 03 04 05 06 0 7 0 8 09 10 11 12131415 16 17 X seconds 1H Foor 0 10 20 3 0 40 5 0 60 7 0 80 9 0 10 0110 abundance os 12 0 11 0 100 90 80 70 60 50 40 30 20 10 0 10 20 A X parts per Million 1H PP sor Spph l The fft process is added to the process list In FFT one argument is attached to the process This argument is displayed in the Scale input box It corrects processing of the starting point of the FID In the case of one dimensional data processing 1 is set up 2 There are two flags in FFT you may change them if required Clip performs clip processing at the time of
82. the menu bar The window function of the process list will change to the selected window func tion 4 Click on the Process button The spectrum re processed with the changed window function will appear in the processing data display area Change the parameter values of the selected window function if required NM ECA ECX U SP 3 2 11 2 1DNMR DATA PROCESSING 2 2 30 To Set two or more window functions Two or more window functions can be set up These settings are performed separately and their combination is calculated The functions are combined in the input data 1 Click on the window function in the process list 4 aabe 1D Processor single_pulse 1 jdf mo x File olden PreTransform Window Transform PostTransform di Preferences 200 0 100 0 400 0 2 sexp 0 OTH 3 0 O s 3 trapezoids O 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 16 17 a L J Tj X seconds 1H Width 0 221 Shift oors A H Sono oe ooa A X parts per Million 1H LER T 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0110 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 The window function is highlighted 2 Click on the _ Insert button 3 Select the target window function from the Window menus in the menu bar The selected window function is added above the function selected 4 Click on the Process button The spectrum re processed using
83. the process list of before data processing can be changed using the toggle button to display of the processing result using a list E Tool bar The buttons for reading of a data file saving processing data and printing are provided in the tool bar on the top of the 2D Processor window Button Button name Explanation Open Data From Disk When data is read from a hard disk this icon is used Open Data By Fingeringa When data Is read from an already opened window Geometry this is used For example when reading data from window A to window B if you select the button in window A and click on the button the mouse pointer changes to the finger Move the mouse button to window B and click on a data that you want to move This is the reverse logic to cut amp paste Open Data File Reads in new data to the currently open nD Processor window If the process list the already set up the contents are immediately adapted for the read data Open Data File and Clear Reads new data to the currently open nD Processor Processing Lists window At this time the present process list Is deleted Remove File and Clear Deletes the data currently opened and the process list Processing Lists 3 Print Data Prints the processing data 1D slice on the selected M akes 1D slice at the specified position in the selected axis with the list in the domain and displays it on the 1D Processor window selected level Will process dat
84. the projection or slice data Sets the top level of contour map using the projection or slice data Sets the contour level which is selected using the Level Tool window in the projection or slice data Explanation Sets a new integration range Deletes an integration range Sets the slope in the integration range Correct it by changing base point marker Adjusts an integration range Separates two parts at an arbitrary point which is selected on the integration curve Sets a length in the vertical direction in the integration range Sets the position of integration curve in the spectrum A djusts peak detection level with the statistics set during peak picking A djusts noise level with the statistics set during peak picking A djusts base line level with the statistics set during peak picking Selects the integration ranges which have been set NM ECA ECX USP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA GC Item Explanation Select more integrals Selects more integration ranges after some integration ranges are already selected Cancels the selected integration ranges Unselect integrals E Integration key commands 4S While the cursor tool in on the display these items are in the Item Select All A Unselect All U Complement C Delete Del Undelete Ins Normalize N Gain Select G R ecompute Statistics R E Annotation Mode Item Create text annotation E dit text annota
85. to move in the process list 2 Click on the Cut button The selected process is deleted 3 Select the process to be performed after the process you are moving in the process list 4 Click on the rey Paste button The process you are moving is inserted before the process selected in step 3 E in the nD Processor window This method is explained using an example of moving the process list in the two dimensional NM R data 1 Click on the X or Y button to select the axis which moves the process X When adding the process to the X axis direct observation axis Y When adding the process to the Y axis indirect observation axis Select the axis using either set of buttons NS SSCS oO Ce ee oo 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose SSS SS SJaqJ_ 3 3 e fE pE a Ih I N Select the process to move in the process list Click on the Cut button The selected process is deleted UJ 4 Select the process to be performed after the process you are moving in the process list 5 Click on the 0 Paste button The process you are moving is inserted before the process selected in step 4 NMECA ECX USP 3 1 35 1 FUNDAMENTALS OF DELTA j 1 4 3e Deleting a selected process This section explains how to delete a selected process E In the 1D Processor window l Select a process to delete in the process l
86. to the initial state E Returning the display position of the selected data to the initial state the same display position as when first displayed l Select the data whose display position you want to return to the initial state according to the above procedure MiChanging the selected data 2 Select the Zoom mode from the cursor tool bar in the process data display area button and press and hold the left 3 Move the mouse pointer to the mouse button The key commands are displayed 4 Move the mouse pointer to Recenter R with the mouse button pressed and release it The display position of the data selected in Step 1 returns to the initial state NMECA ECX USP 3 6 13 6 DATA SLATE a E Deleting the selected data 1 Select the Select mode from the cursor tool bar in the process data display area in the Data Slate window 2 Click on the Select geometry button in the Select mode Move the mouse pointer to the geometry in which the data you want to delete is displayed and click on it The color of the mouse pointer changes to yellow indicating the selection gt Select the data you want to delete according to the procedure HiChanging the selected data Click on the Remove Selected Overlay Data from Selected Geome try button The data which was selected in Step 4 is deleted de 6 14 NM ECA ECX U SP 3 6 DATASLATE 7 6 4 PEAK PICK AND INTEGRATION W hen data is loaded into
87. 0 10 10 29 E Executing a process list 1 44 EKING Do eeerenerertrreer rer ree crete 1 2 Expanding a SpeCtrumM ccccseseeeeees 1 21 Expansion and reduction of a DALU orm 1 25 EXDONING Ga tastes 1 63 F Fast Fourier Transformation 2 13 File Math Window cccccseeeeeees 5 1 H How to search for data ccc0cee 1 50 How to use 3D slice plotter 8 4 How to use 3D Slicer 8 2 I Importing Gata cccccssesseseeseeressaees 1 62 Inserting a process seee 1 33 Integral criterion value 2 34 Integral Mode cccesecsesesseeeeeeereeees 1 18 Integral M ode 10 14 10 34 Integration 2 33 10 15 10 34 J J value between PeakS c cseeeeeees 2 31 K Key command display button 1 14 L Loading and processing 1D slice EIE aad E E TETE T 3 19 Logarithm BaSe cen 10 9 10 27 M Macr DURO orcarina an 2 3 M acro button fOr USef ee 2 4 M anual baseline correction 2 17 M anual integration 2 33 M anual peak detection ccceeee 2 29 M anual phase correction enen 2 14 Maximum Reference command 2 25 Meaning of code in ClaSS 7 2 M eaSUre sicsaissduioeisaiericecpnn 10 18 10 37 M easure MOE cicecseceeeeeseeseeeeeeseeees 1 20 M easure Mode 0 10 18 10 37 M easure Cursor Decimal Precisio ieina 10 10 10 29 M easure Cursor Font Size 10 10 10 29 M easure Cursor L abels 10 9 10 29 Minimizing a cursor tool
88. 0 60 50 40 30 20 10 1 0 2 0 0 1 02 PI X parts per Million 1H abundance 3 Selectthe file 1D NMR data is pasted onto the X axis slice or projection display area 4 To paste 1D NMR data on the Y axis display area repeat Steps 2 and 3 NM ECA ECX U SP 3 3 21 3 2DNMR DATA PROCESSING 3 2 7b Pasting displayed data 1 Click on the Open Data by Finger Geometry button A 1 aabe 2D Viewer cosy 3 jdf ox File Options View Project Slicing Aita Tools Aiii Display N AIglolalaly ee a aaa ols as ai T Z 5 E t is S a gt od fs pm 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 1 0 X parts per Million 1H abundance 2 Select Display High Res Load X Slice or Load X Projection The mouse pointer changes to the finger faabe 2D Viewer cosy 3 jdf File pua View Project Slicing kore Tools ths Display wwa a aao 2 15797 ppm fLoad X Projection Load Slice Load Projection 10 0 80 60 40 20 0 2 Y parts per Million 1H 12 0 110100 90 80 70 60 50 40 30 20 10 1 0 2 0 0 1 90 2 X parts per Million 1H abundance 3 Selecta spectrum to paste 4 Pasting 1D NMR data to the Y axis repeats steps 2 to 3 3 22 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING an ae 3 2 7c To paste data displayed in another window 1 Click on the Key button in the 2
89. 04 05 06 0 7 08 09 10 11 12 13 14 15 1f 17 Ifa T X seconds 1H Dj ieii e spectrum red Observed spectrum i lg Gain FALSE Deconvolved spectra yell oe ae a 5 5 51 549 547 5 45 fa a 0 ia ESE X parts per Million 1H Create peak PP 501 Ammi Fig 2 15 After the deconvolution 5 61 5 59 5 57 5 55 5 5360 op 5 5229 K 4D Processor aibberellle acid proton ee File Options PreTransform Window Transform PostTransform er Preferences Ee me eleleiels ule atalelera lala PIRRE 1 de_balance 0 FALSE EN 2 sexp 0 2 Hz 0 0 s 3 trapezoid 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 0 2 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 4 _ T X seconds 1H l Tolol Lal Reo Ro E Peak X parts per Million 1H FF sor Avniy Fig 2 16 Combined spectrum Deconvolve Sum NM ECA ECX U SP 3 2 49 2 1D NMR DATA PROCESSING K Spread Sheet es o a o 780K 595 618 3035 1 285_ Jal e284 0 A oiez 310k 65029 Hay sme o A 1 026m 1 554k 441 763_ 3035 1285 5765 0 A 94 136m 1806k 420 120 9035 1 285 sza o A 8779 m 1684k 401 359 3035 1285 s7 o A 1 133m 1556k 39 798 3 035 1285 Ca 8 184856 10622 0271 s53 o aD 0 177 343k 198652 10622 0132 so7 o a omm 5 972k 571 799 3035 1285 as
90. 08 09 10 11 12 13 14 15 16 17 q j L ey X seconds 1H Order Eoo JAR aala o Zoom Gain _JFALSE 200 0 100 0 400 0 abundance Reduction ey Expansion U Lu ZU 30 4 0 5 0 60 7 0 80 YU luvILU Po a gt 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 X parts per Million 1H se data PP 50r vi E 4 Release the mouse button Expansion and reduction end ie NM ECA ECX U SP 3 1 25 1 FUNDAMENTALS OF DELTA i i E Horizontal expansion and reduction of a spectrum 1 26 1 Click on the button with the left mouse button 2 Move the mouse pointer onto the X ruler 3 Press and hold down the left mouse button and move the mouse pointer to the right and left Synchronized with moving the mouse pointer a spectrum may be expanded and reduced in the horizontal direction 44 aabe 1D Processor single_pulse 1 jdf olk File Options PreTransform Window Transform PostTransform Display Preferences fal a ae a ol sa Jel a ere pe ES gS lS sl alsa ce 0 FALSE Ey 2 mee 0 0 s 3 trapezoid 0 80 4 zerofill 1 5 fft 1 TRUE TRUE fy 0 1 0 2 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 q J TT ST aaa ee FE Gain FALSE 200 0 100 0 400 0 zA P Ee IA H ee 12 0 11 0 10 0 90 80 70 fi 50 40 30 2 1A a 1 0 2 0 WX parts perMittic Reduction Expansion radata PP 501 Avpiy 4 Release the mouse button Expansion and reduction ends 0
91. 1 TRUE TRUE 5 ppm 3 31 3 2DNMR DATA PROCESSING 9 Click on the Process File And Put In Data Viewer button After performing data processing in the process list the Data Viewer window appears 10 Verify the two dimensional data after phase calibration is displayed in the 2D Viewer window When phase correction is required again because phase correction is not suitable perform it according to the operation procedure Hi When the suitable phase calibration value is not Known described below The units ppm and points besides are also available for PP However ppm unit axis processing is necessary to enter the value in ppm before phase correction processing To enter it in points it is necessary to convert the value depending on the expansion ratio for zero filling 3 32 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING ae a E When suitable phase correction value is not known When the suitable phase correction value is not Known calculate the phase correction value from each slice of data using the functions of the Phase 2D window after performing 2D Fourier transform processing to perform phase correction processing 1 Click on the Phase 2D button in the nD Processor window to set up the required process list 4 aabe Phase 2D menthol_hoesy_phase 4 jdf ICIES File Transfer ale ale aaee ee sI oorr case i b gt 1 0 Xpp 44 16390704 ppm _ 16390704 ppm JI cole Je aD
92. 1 How to Use 3D Slicer 3D Slicer has two functions One method extracts the two dimensional spectrum that is slice perpendicular to any specific position in the 1D data projected on any axis the other method extracts the one dimensional spectrum perpendicular to the specified position in the 2D data projected on any plane The projection axis and plane can be selected arbitrarily For example in order to display the XZ slice plane at the specified point on the Y axis Operate as follows 1 Select Viewers 3D Slicer from the menu bar of the Delta Console window Delta File Processors eee Tools Analysis Acquisition Fi Jeou USA rg Kg ension 2 Diviewer fusion 88 in 3 07245 s i epse_diffusion 89 if it has been INFO Booting Instrument conn nm nal an n THEM RRD Caftrrawnn VUarecian 1 fifit The 3D Slicer window opens 2 Read 3 dimensional data into the 3D Slicer window File Options View Project iicis Expansion Tools Analysis Display ela RIDE EI FDEP SEB Ey ub3 3d ct hneo wgh datal XZ 1 project Y oO 2 z z 2D data display area r i N 9 0 8 0 7 0 6 0 X parts per Million 1H 1D data z display area al AN Tia dice me E E e O Ea So o 7 3D data 130 0 120 0 display area P parts per Million 15N Fig 8 3 3D Slicer window 8 2 NMECA ECX USP 3 6 TREATMENT OF 3D DATA 3 Select Display XZ 2D from the menu bar of the 3D Slicer windo
93. 10 11 12 13 14 15 16 17 4 II I Tr f P2 fo n Err 4 zerofill 1 a 5 fft 1 TRUE TRUE 6 machinephase 7 ppm 8 display phase P3 sori cl aja o E AEE OE T eaea P4 DDA z 60 50 40 30 20 10 0 10 20 PP 50r anny added to the process list In zero filling one argument is attached to the process This argument is displayed in the Times input box ide balance 0 FALSE 2 sexp 0 2 Hz 0 0 s 3 trapezoids U7 BO 1 4 zerofill 1 Ez fft 1 TRUE PRUE 2 Input the data scale factor f 1is entered in Times zero filling is not performed to the data 2 8 NM ECA ECX USP 3 2 2 3 Window Function The multiplication of a window function is used when emphasizing features such as om resolution enhancement and increasing the signal to noise ratio 2 2 3a To set the window function 1 Select arbitrary window functions from Window in the 1D Processor menu bar r aabe 1D Processor single_pulse 1 jdf Blackman Blackman Harris Double Exponential File Options PreTransform window Transform PostTransform ml Preferences Gauss Hamming Kaiser Single Exponential Single Exponential Automatic Sinebell Automatic Sinebell Sinebell order 2 Sinehbell order 4 Sinebell Shift Traf 200 0 100 0 400 0 0 1 0 2 0 3 04 X seconds 1H
94. 2 ss o a on 23 295 0 000_ 13 938m sss of A ots 24788 000 2514m ass o A z2som 0 396 0o00 38 822m E To delete the selected columns 1 Move the mouse pointer onto the item you want to delete in the Spread Sheet window K Spread Sheet rss oj ar asi esea 0 000 12 087 ress 0 A 0 340 12 994 3 669 22699m rsr o A av zoam 180 0299 22899m rse of A sas 3s 2st 22am 2 Press the middle mouse button The selected columns are deleted NMECA ECX USP 3 7 3 7 SPREAD SHEET Batos EE See eee ma T emm E a a E a E zs A o 25 964 ooo 12097m 2 230 as A 1o00 136 171 0000 31Ae7m 14563m 6 433 A 020 2724 0000 18 948m 0757m ss A on 223 000 13338m 6096m C533 oie 24788 0000 2514m 3770m E Displaying the currently selected peak pick and integration The letter S is displayed in Class and the lines for the currently selected peak pick and integration are displayed in yellow K E Sheet mem cae Vl Se Fs ee ee E R Fm o a oss min 344 ze9m 2552m aj rss of A f os 2984 0 000 12097m 2 230m 7s o A m m 1802 0 299 22 899m 2552m zs o A 038 13 329 251 22 899m 2552m i zsa o A oie Sew 19e 22am 255m i Yellow zao 0 A os 17 200 3 500 22099m 2 552m _ z 0 A oas 12 709 3 806 22099m 2552m i z o
95. 4 1 Process List The process list describes various kinds of processing contents and the conditions for data processing in Delta Processing contents and conditions are described in the order of processing moki 4 aabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences fale ales wa ol a a F 2 4 mre Dome jalelala 2 sexp 0 21Hiz oils 3 trapezoids O 80 4 zerofill 1 5 fft 1 TRUE TRUE 200 0 100 0 400 0 0 10 20 3 0 40 5 0 60 7 0 80 9 0 10 0110 abundance 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 2 0 A X parts per Million 1H Fig 1 7 Process list in a 1D Processor A aabe nD Processor cosy 1 jdf elix 2 fft 1 TRUE TRUE i 3 ppm 3 fft 1 TRUE TRUE 11C 4 4 transpose 4 ppm Een 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose P A E Er ag Process list of Process list of the X axis the Y axis vi Fig 1 8 Process list in nD Processor 1 28 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA The process list in which contents of standard data processing are described for typical measurement data is supplied This process list is called the standard process list The standard process list is saved in the Global Process List directory Moreover the standard process list suiting the measuremen
96. 4 7 46 45 4 4 43 42 41 40 39 X parts per Million 1H 4 2 NM ECA ECX USP 3 4 ARRAY DATA PROCESSING E A aabe Data Slate VECTOR File Options View Project Slicing Expansion Tools Analysis a C Of Sia off 30 0 40 0 10 0 Y microseconds x op width 20 0 54 52 50 48 46 44 42 40 10 0 24 0 38 0 X parts per Million 1H i microseconds x 90 width 4S f you click on the Will process data and put up to sixteen Y slices into Data Slate button instead of the Process File And Put In Data Slate button after performing data processing the process list for the first to nth measurement on data set the processed data sets are displayed in the Data Slate window The 1st to nth processed data sets are arranged in one window These data sets are used to compare the details of each spectrum such as in homonuclear spin decoupling and difference NOE 4 aabe Data Slate single_pulse 255 jdf File Options View Project Slicing Expansion Tools Analysis 7 PEBOIOE Y 20 us Fy 22 0s FY 240s EY 26 us Y 28fus Y 3u 32 us Y 18 us E E ie zoom data Reference A maximum of 16 processed data sets are displayed If n gt 17 a window opens asking which processed data is to be dis played 16 data are displayed from the specified position All data can be displayed for 16 or fewer pieces NMECA ECX USP 3 4 3 4 ARRAY DATA PROCESSING 4 2 1b When the processing listis not p
97. 50 40 30 20 10 1 0 2 0 X parts per Million 1H 80 70 60 0 Selection data display box For example if the second added data is selected the colors of the selection data display box become yellow for the real data and pink for the imaginary data Colors representing real data Colors representing imaginary data The scale X Ruler and Y Ruler display changes to the scales corresponding to the currently selected data E Changing the selected data 1 Select the Offset mode from the cursor tool bar in the process data display area in the Data Slate window 2 Click on the Cycle overlays button in the Offset mode 3 Move the mouse pointer to the process data display area and click on it The color of the selection data display box changes Every time you click on it the color of the selection data display box changes The color of the selection data display box represents the display color of the currently selected data NM ECA ECX U SP 3 6 11 6 DATA SLATE E Changing the display position of the selected data along the Y axis 1 Select the data whose display position you want to change along the Y axis according to the above procedure MiChanging the selected data 2 Select the Zoom mode from the cursor tool bar in the process data display area a Click on the a Offset overlay in Y button in the Zoom mode 4 Move the mouse pointer to the process data display area and pr
98. 70 60 50 40 30 20 10 0 10 20 X parts per Million 1H PP E azi aba In case of the nD Processor window click on the Load List By Fingering Geometry button 0 10 20 3 0 40 5 0 6 0 7 0 8 0 9 0 10 0110 abundance A faabe nD Processor cosy 1 jdf Lalla J ja 1 zerofill 4 2 fft 1 TRUE TRUE 2 sinbell_auto 3 ppm 3 fft 1 TRUE TRUE 4 transpose 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose 2 Click on the jg Open Processing List button The mouse pointer changes to a finger 3 Move the mouse pointer to the window in which the process list to set up is displayed and click on the left mouse button The process list displayed on the specified window is read in 1 42 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a oe ae 1 4 5 Saving a Process List 1 Click on the S ave Processing List To Disk button fs 4 faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform dc Preferences ERE salaj ae taj SESE Pe sate 1 de_balance 0 F 2 Sexp eee Ti 3 trapezoid3 O 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 q j ENS X seconds 1H Order Gain _JFALSE 200 0 100 0 400 0 0 10 20 3 0 40 5 0 6 0 7 0 80 9 0 10 0110 12 0 11 0 100 90 80 70 60 50 40 30 20 10 0 10 20 E X parts per Million 1H PP
99. 9 6 38 6 49 6 48 6 47 X parts per Million 1H click on J Coupling J J in the pull down menu displayed TheJ value between the selected peaks Is displayed 6 49 648 647 646 645 644 643 642 641 64 639 6 38 X parts per Million 1H PP 50 pph NM ECA ECX U SP 3 2 31 2 1DNMR DATA PROCESSING E For changing the unit of a peak marker label 1 Select Display Units Peak Units from the right mouse button menu 2 Select a unit from menus Hertz ppm Percent Point Ruler Units The label of the peak marker changes to the selected unit E The display format of a peak list In the default a peak list is displayed under a spectrum If you select Options Peak Peak Above from the mouse right button menu a peak list can be displayed on a peak 2 32 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING l ae 2 2 10 Integration M anual and automatic integration are provided for the spectrum 2 2 10a Automatic integration The automatic integration algorithm uses the threshold and noise value Usually these values are calculated automatically Click on the Auto Integration button after setting threshold and noise levels Integration is performed Reference If you click on the Peak Pick and Integrate button in the 1D Processor window automatic peak detection and integration will be performed The result will be displayed on the processing data display area in the 1D Proc essor wind
100. Adjusts the peak level to detect in the statistics set up at threshold peak picking Adjust the noise Adjusts the noise level in the statistics set up at peak threshold picking A djust the A djusts the base level in the statistics set up at peak picking baseline thresholds Select peaks Selects setting peak Select more peaks Selects more peaks in the state in which the peak is selected Unselect peaks Cancels selection z e e E Pick mode This mode performs the slice operation of two dimensional data and reading of a peak position Button name Explanation Pick position Reads peak position Copy position to buffer Copies the read peak position Copy position of nearest Copies the nearest peak position from the specified peak peak to buffer position Set datadex slice point Sets the datadex to slice point Copy relative to center Spear datadexed file Displays a peak position in the datadex Reads the distance of the selected peak from the center of a spectrum and pastes on the cut and paste buffer of the of ruler Delta C onsole window Pick lower Contour Sets up the lowest position of a contour line level from a Bound projection or slice data a a Beale Pick U pper Contour Sets up the highest position of a contour line level from a B ound projection or slice data z Pick Selected Contour Sets up the contour line level position selected in the L evel Threshold Tool window from a projection or
101. CA ECX U SP 3 Rings a bell Explanation Copies the file whose name is specified Copies the data to specified directory Displays SN value calculated by specified method for specified range in the Delta C onsole window Displays a processed data in the Data Slate window Transforms the data to the specified file format and outputs it in the foreign_data directory Sets unit to H ertz Apply Integral Auto Integrate Integrate R egion Normalize T allest Integral Normalize Smallest Integral Auto Peak Pick Deconvolve Peak C hop Peak Limit Solvent peak limit Performs integration according to the integration range specified by Template File which is created by Transfer Integral Tool Automatically searches for the peaks specified by IntegW idth and integrate them Performs integration in the range which Is specified by Start and Stop Sets Normal value to integration value of maximum peak and performs the same processing as Auto Integrate Sets Normal value to integration value of minimum peak and performs the same processing as Auto Integrate Performs automatic peak picking with the values specified by J coupling Performs deconvolution Chops the n tallest peaks to the height of the n 1 st tallest peak if the n 1 st tallest peak is less than maximum percent as tall as the tallest peak Restricts the number of peak picks to the number specified by Limit Omits
102. CESSING 3 Press and hold down the mouse button ae R 4 Move the mouse pointer to change the size of an integration curve and release the mouse button Expansion will be performed if the mouse pointer is moved upward and reduction will be performed if the mouse pointer is moved downward E To change the display position of an integration curve 1 Click on the W Change integrals offset button in the Integral mode of the cursor too 2 Move the mouse pointer to the processing data display area 3 Press and hold down the mouse button The horizontal cursor appears 4 Move the level cursor to a suitable position and release the mouse button The left end of the baseline of the integration curve moves to the position of the cursor E To correct an integral baseline 1 Set the integration whose integration baseline you want to correct to the Current integration referring to W Setting current integration described above An integration baseline and base point markers appear 2 Click on the sf Change integral slope button in Integral mode of the cursor tool 3 Move the mouse pointer near the base point marker to the right or left B 6 fsQseecosomeccca 20 40 60 80 10 0 120 140 16 0 abundance 0 ADIA Lhi i Li wre 418 416 9 14 412 41 4i Change slope of integral D i a 4 28 74 26 424 422 42 X parts per Million 1H O j Left base point marker Right base poin
103. D DATA a one ae To display of the 3 dimensional data the 3D Viewer window or the Data Slate window IS used 8 1 1 3D Viewer Window In the 3D Viewer window the slice or projection data for each axis of 3D data is arranged the same as in the 2D Viewer window Y ou can specify an expansion area and a slice position in every display area XZ plane display area XY plane display area 1D data of X axis display area ub3_3d_ct_hneo_wgh_datal XY 1 project fub3 3d ct hne T gt ci 180 0 Z parts per Million 13C 60 130 0 120 0 A 180 0 on Z parts per Million 1D data of Y axis display area Fig 8 1 3D Viewer window 8 1 2 Data Slate Window If you display 3D data in the Data Slate window a 3D cube is displayed a File Options View rciect Slicing Expansion Tools Analysis fea e mla Biel oleh stale ub3 3d Grab data to rotate it un a NM ECA ECX U SP 3 ct_hneco wgh datal 5 Fig 8 2 3D Slate window 170 0 gt Ee 3D data display area _wgh datal Z 1 project X YZ plane display area 170D 13C 1D data of Z axis display area 6 TREATMENT OF 3D DATA 8 2 SLICE OPERATION OF 3D DATA It is necessary to display or print many slice data for analyzing the 3D data The 3D Viewer window and the Data Slate window are not fit for such work In these processes you can use the 3D Slicer window or the 3D Slice Plotter window 8 2
104. D NMR DATA PROCESSING I Peak detection is performed and the peak markers are displayed 1 a l l q n m4 all jt E i e TEG ka Lal fa i a ee ee F 2 PER TE E E 0 02 04 OG DB LD l3 14 LE Si park pe lillie 1A Peak marker Reference If you click on the Peak Pick amp Integrate button in the 1D Processor window automatic peak detection and automatic integration will be performed and the result will be displayed on the processing data display area in the 1D Processor window 2 28 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING ae one ae 2 2 96 Manual peak detection It is necessary to set up the threshold value and noise level value described above Moreover this method is also a method for adding or deleting a detection peak after automatic peak pick E To add a peak Specifying a suitable position 1 Click on the Create peak button in the Peak mode of the cursor tool 2 Move the mouse pointer near the top of the peak to add and click on the mouse button The peak of the clicked position is detected automatically and the peak marker is displayed 4S f you want to specify or add the peak exceeding threshold and noise level set up now using the Create peak button a warning message No Peak exceeds threshold will be displayed The peak below threshold set up cannot be specified or added E To add a specified position as a peak 1 Click on the Force create peak button in the Peak
105. D Viewer window to open the Key as shown below Key button The key button is open 2 Select the Select mode from the cursor tool bar in the process data display area in the 2D Viewer window 3 Click on the amp Select geometry button of the Select mode 4 Move the mouse pointer to the F2 axis projection data display area or the Slice data display area on which a 1D spectrum Is to be pasted and click on the left mouse button File Options View Project feise Expansion Tools Analysis Display e a jajaj sales project Y 20 7 0 6 0 5 0 40 3 0 2 0 10 E p A gt E Tit EENEN nS rte ia beepaad i 1 PPeeelpete tpl ateg 1 7 0 6 0 5 0 4 0 3 0 2 1 0 10 20 X parts per Million 1H Select geometry abundance 5 Move the mouse pointer onto the displayed 1D spectrum J Ee Zoomi 8 0 10 0 12 0 14 0 ES 6 0 7 7 5 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 90 X parts per Million 1H Zoom data NMECA ECX USP 3 3 23 3 2DNMR DATA PROCESSING i i 6 Hold down the right mouse button The mouse pointer changes as follows Ea Mouse pointer As soon as the mouse pointer changes to the above shape with the right mouse button pressed down move the mouse pointer quickly If you do not move the mouse pointer a pop up menu is displayed If this happens release the mouse button once and press and hold down the right button again 7 Move the mou
106. ECX USP 3 E Peak positions Item Show Peak Pos X Show Peak Pos Y Show Peak Pos All Show Peak Pos None E Measure Cursor Labels Item Show M easure X Show M easure Y Show M easure Dist Show M easure All Show M easure None 10 DISPLAY FUNCTIONS OF PROCESSING DATA C Explanation Displays position on X axis for selected peak Displays position on Y axis for selected peak Displays position on X and Y axes for selected peak Does not display information for Peak Positions Explanation Shows a length on the X axis for the selected measuring range Shows a length on the Y axis for the selected measuring range Show a distance for the selected measuring range Shows the length on the X and Y axes for the selected measuring range Does not show the information for the measuring range E Measure Cursor Font Size Item 6 38 Default Explanation Changes the font size in a range from 6 to 38 Sets the font size to the default value E Measure Cursor Decimal Precision Item 1 12 Default E Draw Components ltem Draw Above Baseplane Sh 1 Draw Below Baseplane Sh 2 E Datadex1D ltem NM ECA ECX U SP 3 Explanation Changes decimal places in arange 1 to 12 digits Sets decimal places to the default value Explanation Displays the positive spectrum Displays the negative spectrum Explanation Displays the slice data on X axis for the selected area in the Data Slate Displays
107. F DELTA When saving the data to an other file name 1 Select File Save As in the menu bar of the 2D Viewer window J aabe 2D Viewer cosy z jdf File Options View Project Slicing Expansion Tools Analysis Display a Operate On Selected Open P Save asi Save As Save As Shown ay save Template Subset Remove Geometry Remove Overlay Unlink from parent ioe me Plot Pop Up 70 6 0 50 40 30 20 10 Plot Processing List Save Plot Params The Save File for 2D Viewer window opens ta aabe Save File for Data Slate Path usr people aaberfiles data File name input box 2 Enter any file name to the file name input box using the key 4S When creating a new directory after specifying a directory name in the Path input box click on the button Create the directory and move it After that enter the filename to save It into the filename entry box 3 Click on the Ok button The 2D processing data is saved to the newly specified file name 1 60 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 7 16 NMR DATA CONVERSION Delta can convert a data format Here the import method for a data other than Delta and the export method to data other than Delta are explained 1 6 1 Supported Data Formats The format supported by data conversion and their restrictions are shown in the ac table Generic Generic i Delt Ali Nut Galacti Feli CAMP SIMPSON PRE EE Int
108. INSTRUCTIONS ae one ae CONTENTS INDEX JNM ECA Series JNM ECX Series JNM ECS Series Delta V4 3 6 PROCESSING USER S MANUAL j J NMECA Seres J NMECX Seres J NMECS Seres Delta V4 3 6 PROCESSING USER S MANUAL JNM ECA Series JNM ECX Series JNM ECS Series This manual is intended to help users gain a deeper understanding of the ECA ECX ECS NMR system so they can make better use of its functions for data processing Please be sure to read this instruction manual carefully and fully understand its contents prior to the operation or maintenance for the proper use of the instrument NOTICE e This instrument generates uses and can radiate the energy of radio frequency and if not installed and used in accordance with the instruction manual may cause harmful interference to the environment especially radio communications e The following actions must be avoided without prior written permission from JEOL Ltd or its subsidiary company responsible for the subject hereinafter referred to as JEOL modifying the instrument attaching products other than those supplied by JEOL repairing the instrument components and parts that have failed such as replacing pipes in the cooling water system without consulting your JEOL service office and adjusting the specified parts that only field service technicians employed or authorized by JEOL are allowed to adjust
109. ISPLAY OF PROCESSED DATA creere 6 3 6 3 1 Displaying Additional Data in Another Geometry saser 6 4 6 3 2 Overlaying Additional Data in One Geometry cc eeeseceseeseereeees 6 5 6 3 3 Display Control W hen M ultiple Geometries are Displayed 6 7 6 3 4 Display Control for M ultiple Data in a Geometry s s 6 11 04 PEAK PICK AND INTEGRATION censnonsncosenannavnnniii 6 15 7 SPREAD SHEET aL OP REA SEC INDON seirinin a 7 1 7 2 DISPLAYING THE RESULTS OF PEAK PICK AND TE GRAT E E e ct cre erre ere cntr cert ren verre trees per ert arr 7 2 o oc ON Lego ELES esasen sen etrerereren test rT ventrrr sent rT 7 5 te STORAGE USING AoC FILE creueria 7 6 8 TREATMENT OF 3D DATA A PETF DOD T o eee eee ge eRe een me eye eer 8 1 CLl Te NNG ee elie Pees E nee me tee 8 1 8 1 2 Data Slate WINKOW wc iccccccccceccccccccceeeeeeeeeeeeeeeeeeececcctenenenneeeeegs 8 1 8 2 SLICE OPERATION OF 3D DAT A sanaccsimssccnienssncscveorestianssasnternscatiannncel 8 2 8 2 1 HOW to USE 3D SILICO icceccccccsssseeeeeesceesssuueeeesecsessssrueeeesesseesees 8 2 022 HOW Use 3D Sice Ploile osunda 8 4 9 HOW TO USE PROCESSING FUNCTIONS SL PRETRANGFOR oasticninncsienienpeansonsaand 9 1 e E A EAE AEE 9 3 oe Le or R ANAA 9 4 DA gt MR tbe a8 d meme err rrr ce irre re rer rer erty Ter eter 9 5 Pe O GT ne ainneeen gen R a aeen ea eens 9 7 10 DISPLAY FUNCTIONS OF PROCESSING DATA 10 1 POP UP MENU OF 1D DATA SCREEN unnwnaisionnneiineannd 10 1 10 1 1 When Cursor Tool is no
110. MR DATA PROCESSING 3 2 10b Positive and negative peak display control There is 2D phase sensitive data only for positive peaks in after phase correction processing is complete In this case only positive peaks are displayed Moreover only positive or negative peaks may need to be plotted In this case only positive or negative peaks are displayed Control of positive and negative peak display is performed in the L evel Tool window E Level tool display 1 Select the Select mode from the cursor tool in the processing data display area in the 2D Viewer window 2 Click on the amp Select geometry button in the Select mode 3 Move the mouse pointer to the two dimensional data display area 4 Select Level Tool from the right button menu The Level Tool window opens E To display only positive peaks Click on the minus button in the Level Tool window to turn it off Only the positive peaks are displayed K LevelTool TT Bounds Bias button nnanananaANayAIIIIN i i Apply Turning on the minus button by clicking on it again displays negative peaks E To display only negative peaks Click on the plus button in the Level Tool window to turn it off Only the negative peaks are displayed Turning on the plus button by clicking on it again displays the positive peaks 3 36 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING C 3 2 11 Other Processing For informa
111. Op Function2 B u FileA FileB Op Destination 13 Click on the View button The Resulting File window opens and the calculated data is displayed Judge from the data whether or not the calculation formula is appropriate 14 Click on the View button The Resulting File window closes 15 Click on the OK button The calculated result is displayed in the Data Slate window The filename of the calculated result displayed in the Data Slate window is the Same as on the FileA button Save it under a different filename if necessary Reference Then the same data processing for normal 1D measurement data can be performed for the calculation result 16 Click on the Close button The File Math window closes NMECA ECX USP 3 5 3 5 ADDITION AND SUBTRACTION OF DATA 5 3 ADDITION AND SUBTRACTION OF PROCESSED DATA E To perform addition and subtraction of processed data 1 Open the File Math window 2 Display two processed data sets for addition and subtraction in the different geometries K Data Slate aibberellic acid dept 135 3 idf File Options View rvies Slicing Expansion Tools Analysis ta a a a OD Shea Of 9 J Taz ina oi i j iii ery 200 0 180 0 160 0 140 0 120 0 1000 800 600 40 0 20 0 0 20 0 X parts per Million 13C 1 0 1 0 30 200 0 180 0 160 0 140 0 120 0 1000 80 0 600 40 0 20 0 0 20 X parts per Million 13C 3 Click on the of files selection button in the F
112. PROCESSING 3 2 9 Peak Pick Peak pick is performed in the 2D Viewer window or the Data Slate window Click on the Peak Pick and Integrate button or the Peak Pick and Integrate with Cosy Peak J Width button in the 2D Viewer or Data Slate window The peak pick is executed and the peak marker is displayed W hen the button is used a split cosy peak is treated as one peak or TR G i ieee File Options View Proiect Slicing Expansion Tools Analysis 3 0 2 9 28 3 1 rd ee E rf 1 a File Options View Proiect Slicing Expansion Tools Analysis l Eo 30 29 28 parts per Million 1H 3 1 cerca Wie ete ee ie a ER a a ini a a Nestea eda paige a elas Pec nc ts 410 0 800 0 790 0 780 0 770 0 760 0 750 0 740 0 730 0 720 0 710 0 700 0 690 0 68 A hertz 1H Fig 3 7 Result of using Peak Pick and integrate with C osy Peak J Width 3 26 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING 4S When you use the Peak Pick and Integrate with C osy Peak J Width button you must set the value Set it according to the procedure of section 3 2 9a Setting the value below If the number of peaks is not appropriate for peak pick adjust the threshold and base levels according to the procedure of section 3 2 9b Adjusting the threshold and base level below and perform peak pick again Reference The detailed result of the peak pick i
113. Processor windows is displayed last on the process list and cannot be deleted NM ECA ECX U SP 3 1 31 1 FUNDAMENTALS OF DELTA j i 1 4 3 Creating and Editing a Process List This section explains a method for creating and editing a process list 1 4 3a Adding the process This section explains how to add a new process at the end of the process list E In the 1D Processor window l Click on the amp Append button in the 1D Processor window to enter Append mode 2 Select the process to add from the data processing button or menu bar The selected process is added before display phase E In the nD Processor window This method is explained using an example of the process list addition in two dimensional NMR data l Click on the amp Append button in the nD Processor window to enter Append mode 2 Click on the X or Y button to select the axis to add to the process X When adding a process to the X axis direct observation axis Y When adding a process to the Y axis indirect observation axis Select the axis using either set of buttons 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose Hi Wi y 5 3 Choose the process to add from the data processing button or the menu bar The selected processing is added before transpose 1 32 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA e l 1 4 3b Inserting a process This section explains how to insert a
114. TOSI Vito TUNIC eunnrinnnamedaunwancemecean 2 9 2 2 30 To change the parameters of the window function n se 2 10 2 2 3C TO Change the window FUNCTION cccesessesssseessstesssreesens 2 11 2 2 30 To Set two or more window FUNCTIONS cecceseeessereeessreeeees 2 12 2 2 4 Fest POUNCE Transformation sssssesssesrrsrrsrrsnrrserrsnrrsrrrserrserrsens 2 13 2 2 5 Phase Correction sesssesrserrserrrenrrenrrenrrsnnrsnrrsnrrsnrrsnrrssrrserrsnrrsnns 2 14 2 2 5a Automatic phase correction s ssssesesrrrserrrnnrrrnrrrenrrneerinerrrnerrns 2 14 Ce Manusi phase eC ecnin 2 14 Peo Basie L onecie 2 17 2 2 64 Automatic baseline correction se sesssesrserseerrserrserrrerrrerrrerrsns 2 17 2 2 60 Manual baseline correction cescccssesssessssresssstessressneeessaes 2 17 Lar F ETES 2 21 22e Setna REENE siiis 2 22 2 2 8a To Set the reference using the cursor t00l irere 2 22 2 2 80 To Set the reference using the reference tool nueces 2 24 2 2 8c To setthe reference using the Reference command s s s 2 25 GLI Pok DEUO sirra a 2 26 2 2 9a AUtomatic peak QetecHON siisirrsiirisneisisisnrosirrrsinririsneriisesrsisinisa 2 26 2 2 90 Manual peak CetectiOn cccscssesssressssessssresssresssressresenetessees 2 29 C IO arearen r 2 33 2 2 10a Automatic integration ssssissssrsssnresnrrnnrnnnnnrnnnnrnnnrrnnnrnnenrnnennns 2 33 kdl Manaa e r 2 33 2 2 11 Transfer Integral Tool WINdOW sssssssssrrrerrnenrrnerrrnnrrrrerrrerrrrerrrne
115. URL http Avww jeol co jp Note For servicing and inquiries please contact your JEOL service office a NOTATIONAL CONVENTIONS AND GLOSSARY E General notations CAUTION Points where great care and attention is required when operating the device to avoid damage to the device itself ES Additional points to be remembered regarding the operation e A reference to another section chapter or manual 1 2 3 Numbers indicate a series of operations that achieve a task A diamond indicates a single operation that achieve a task File The names of menus commands or parameters displayed on the screen are denoted with bold letters File Exit A command to be executed from a pulldown menu is denoted by linking the menu name and the command name with a dash For example File E xit means to execute the Exit command by se lecting it from the File menu Ctrl Keys on the keyboard are denoted by enclosing their names in a box E Mouse operation M ouse pointer An arrow shaped mark displayed on the screen which moves with the movement of the mouse It is used to specify a menu item command parameter value and other items Its shape changes ac cording to the situation Click To press and release the left mouse button Double click To press and release the left mouse button twice quickly Drag To hold down the left mouse button while moving the mouse To drag an item you point to an item on the scree
116. Up Cycle Size For Selected Ctl Dwn Cycle Size For Selected Ctl Up Cycle Style Attribute F or Selected Alt Dwn C ycle Style Attribute F or Selected A It U p E PIP Mode Item Create PIP by zoom region M ove R esize PIP zoom region Create PIP M ove R esize PIP Delete PIP E PIP While the cursor tool is on the display these items are in the ltem Prettify P E Phase Mode 10 16 Item Adjust the Phase PP value Adjust the Phase PO value Adjust the Phase P1 value Pick position i Explanation Select every thing except the currently selected text Deletes the selected text Changes the font of the selected text in the order of the item in Font of Selected T ext Changes the font of the selected text in the reverse order of the item in F ont of Selected T ext Changes the font size of the selected text in the order of the item in Size of Selected T ext Changes the font size of the selected text in the reverse order of the item in Size of Selected T ext Changes the font style of the selected text in the order of the item in Style of Selected T ext Changes the font style of the selected text in the reverse order of the item in Style of Selected T ext Explanation Creates PIP box partial spectrum from a whole spectrum M oves the PIP box and changes its size Inserts a whole spectrum at any place in the display area of processing data Area of the spectrum inserted ca
117. View Project E eataa ai Tools a miee ma alaa 8 0 10 0 6 0 4 0 abundance 2 0 12 0 110 100 90 80 70 60 50 40 30 20 10 X parts per Million 1H NM ECA ECX U SP 3 1 13 1 FUNDAMENTALS OF DELTA i 1 3 3 Key Command Display Button The key command changes the functions E Executing the key command 1 Move the mouse pointer to the E button 2 Press and hold down the left mouse button The key command appears 3 Move the mouse pointer to the target key command while holding it down and release the mouse button The selected key command is executed 4S This operation is the same as pressing the key displayed by in each key command on the keyboard E How to use atypical key command To return a spectrum to the initial state display using the Reset View Home key command 1 Move the mouse pointer to the E button 2 Press and hold down the left mouse button The key command appears 3 Move the mouse pointer to the Reset View Home and release the mouse button The spectrum returns to the initial state display This operation is the same as pressing the key on the keyboard To Return a spectrum to the display in the preceding state using the Unzoom Bksp key command 1 Move the mouse pointer to the E button 2 Press and hold down the left mouse button The key command appears 3 Move the mouse pointer to Unzoom Bksp and release the mouse button The spectru
118. X parts per Million 1H NMECA ECX USP 3 6 3 6 DATA SLATE we 6 3 1 Displaying Additional Data in Another Geometry E if the additional data is saved on a disk l Click on the fgd Open Data From Disk button in the Data Slate window 2 Click on the Open Data to This Tool button 3 Click on the Open Data File button The Open File window opens E n EE ai thomo j resolved proton 1 PROTON 2 AL Se Fi o 1D 13107 205k ppm CAHE Ok Info Cancel Fig 6 4 Open File window 4 Select the data file that you want to display in addition from the list box in the Open File window and click on the Ok button The data saved in the selected file is displayed in another geometry E if the additional data is being displayed 1 Click on the Open Data By Fingering Geometry button in the Data Slate window 2 Click on the Open Data to This Tool button 3 Click on the Open Data File button The mouse pointer changes to the shape of a finger 4 Move the mouse pointer to the area in which the additional data is displayed and click on it The data you clicked on is displayed in another geometry 6 4 NMECA ECX USP 3 6 DATA SLATE 6 3 2 Overlaying Additional Data in One Geometry E If the additional data is saved on a disk l Select the Select mode from the cursor tool bar in the process data display area in the Data Slate window 2 Click on the Select geometry button in the Select mod
119. a hneach 129 jdf Ausy people aaberfiles data 3D hneach 129 jdf fusr people aahefiles data Automation Test CAHE COSY 1 jdf CAHE COSY 5 jdf CAHE DOF COSY 1 jdf CAHE FLOCE 1jdf CAHE GRADIENT COSY 1 jdf CAHE GRADIENT DOF COSY 1 jdf CAHE GRADIENT HMBC 5 jdf Explanation Returns to search condition specification Selects a file in the Open for window Opens a file in the Data Processor window Opens a file in the Data Slate window Opens a file in the Data Viewer window Displays the parameter of a file in the Parameter Viewer window 5 Click on the desired processing button The window opens according to the clicked processing button 1 52 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA E Search condition Date Search Date A file is searched for by the time stump attached to the file The time stamp is the os time stamp of an operating system Creation Date of a file or Revision Date R of afile Data created between September 1 2003 and September 27 2003 is searched for in this example File name Search Names Add Filter The data is searched for using a filename A wild card can be used Data which contains str or hmbc is contained in its file name is searched for in this example The data is searched for using the number of points of each observation axis Data whose the X axis is smaller than 5000 points is searched for in the example in this
120. a N 9 0 X parts per Million 1H ub3_3d_ct hneo wgh datat 1 project X project Z sige tle A E yen day rH SE f 130 0 120 0 parts per Million 15N NM ECA ECX U SP 3 8 TREATMENT OF 3D DATA 8 2 2 How to Use 3D Slice Plotter 3D Slice Plotter specifies a slice position in the projection data and prints out the slice data Y ou can also display the slice data on a new Data Slate window without printing For example in order to specify and print XZ plane data at some points of the Y axis Operate as follows 1 Select Tools 3D Slice Plotter from the menu bar of the Delta Console window Delta 2 S gt BRE Math al Geometry Tools oe Ales al ale Molecule Editor Fi JEOL USA Finished Processi Processed file cp presentation Manager S 3 07245 s File will be sa e 3D Slice Plotter 89 if it has been modified gt sec4 nm jeol co j Editing Toots Instrument eco d nm ianl ea an THEM RRP Gaftwara Varciann 1 i The 3D Slice Plotter window opens 2 Read 3D data into the 3D Slice Plotter window 1D projection data is displayed in the data display area 8D Slice Plotter ub3_Sd_ct_hnco_wgh_data1 6 File View Tools CY parts per Million 15N Data display area Fig 8 4 3D Slice Plotter window 3 Puta check mark in XZ View in Orientation of the 3D Slice Plotter window Y axis projection data appears in the
121. a and M akes 16 slices at the specified positions and displays put up to sixteen Y them on the Data Slate window slices into Data Slate Process File and Save Saves the processing data to a hard disk Data is saved To Disk with the same file name and a new version number Process File and Putin Performs data processing according to the process list 2D Phaser and displays the results on the 2D Phaser window Process File and Putin Performs data processing according to the process list Data Slate and displays the results on the Data Slate window Process File and Putin Performs data processing according to the process list Data V iewer and displays the results on the Data Viewer window Toggle between Changes between the process list display screen and processing list view and the processing result display screen geometry view A bort current Cancels processing during data processing processing 3 2 NMECA ECX USP 3 3 2DNMR DATA PROCESSING m ae 3 1 22 Domain Delta treats each axis of NMR data set as a domain The domain contains the nucleus the observation range of a spectrum and the processing parameters The only one domains of an NMR data set can be processed at one time This is called the major domain other domains are called minor domains In order to distinguish in the order of evolution times of t t and t in NMR data Delta expresses domain with notation such asx y z a B y 6 an
122. ack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVV Mode Class Annotation Level Tool Options Logarithm Base Display U nits Peak Positions Mode Class Annotation Mode View Annotation Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVY Mode Class Measure Level Tool Options Logarithm Base Display Units Measure Cursor Labels Meas ure Cursor Font size Measure Cursor Decimal Precision Peak Positions Mode Class Measure Mode View Measure Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V Mode Class Select Level Tool Options Logarithm Base Display Units Peak Positions Mode Class Select Mode View Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVV Mode Class Peak Level Tool Options Logarithm Base Display U nits Peak Positions Mo
123. ata Pop up menu Fig 10 7 Thepop up menu in Zoom mode of the cursor tool NMECA ECX USP 3 10 23 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Pop up menu for every display mode W hen the cursor tool is M easure or Cursor the pop up menus differ from those in other M odes Fig 10 8 Modes other than Cursor and Measure mode In Cursor and Measure mode C Level Tool Level Tool Options Options Logarithm Base Logarithm Base Display U nits Display U nits Peak Positions Measure Cursor Labels Contour 1 Measure Cursor Font size L Mesh 2 Measure C ursor Decimal Precision C Surface 3 Peak Positions C Stack 4 Contour 1 C Image 5 Mesh 2 C Spatial Contour 6 Surface 3 Draw Components Stack 4 Datadex 1D Image 5 Datadex 2D Spatial Contour 6 Save Current View V Draw Components Restore Saved View Sh V Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V gt gt gt gt gt gt ZS Items in bold letters differ according to mode Fig 10 8 Pop up menu when the cursor tool is being displayed E Menu items Item Explanation Display Level Tool Displays the level tool Options Sets the display item AII modes Logarithm Base Changes the base in the logarithm display Display Units Changes the units of X and Y axis M easure C ursor Labels Changes tables for Cursor and M easure M easure C u
124. ata Click on the Plot Processed Data button in the 1D Processor window A is clicked The processed data with its selected parameters are printed Perform parameter selection according to the following instructions I To select printing parameters E To select printing parameters The printing data and parameters can be selected from the following four items e Only processing data e Processing data and measurement parameters e Processing data processing parameters e Processing data processing parameters and measurement parameters Setup the printing or not printing data of a data processing by clicking on the Preferences Plot Params toggle button in the menu bar of the 1D Proces sor window and turn ON OFF the Preferences Plot Process List toggle button e Only processing data Turn OFF both Plot Params and Plot Process L ist e Processing data and measurement parameters Turn ON Plot Params and turn OFF Plot Process L ist e Processing data and processing parameter Turn ON Plot Params and turn OFF Plot Process L ist e Processing data processing parameters and measurement parameters Turn ON both Plot Params and Plot Process L ist After this click on the Plot Processed Data button The processing data and the parameters selected above are printed 2 46 NM ECA ECX U SP 3 Reference 2 1D NMR DATA PROCESSING When you plot explanatory notes such as peak comment and sample names measurement con
125. ay phase correction parameter value to the process list for the whole file key commands Explanation In the overlay data return only the selected data to the original position In the overlay data return the display position of each data set to the positions in the File Preference of the Delta C onsole window In the overlay data return to the original position Explanation Specifies a range when creating a M olecule window M oves the M olecule window and changes Its size Selects the M olecule window Deletes the M olecule window Selects atoms in the Molecule window Selects more peaks Cancels peak selection key commands Explanation Relates a displayed structural formula and the peaks of the spectrum Cancels the relation between a displayed structural formula and the peaks Cancels the selection of unrelated points of the structural formula 10 17 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item T Unselect All Peaks U Save M olecule File S E Measure Mode Item Create M easure Create M easure in X Create M easure in Y Resize M easure Resize M easure in X Resize M easure in Y R otate M easure Select M easure Near Cursor Unselect M easure Delete M easure E Measure While the cursor tool is on the display these items are in the 1 key commands 10 18 Item Unselect U Delete Selected D Delete All R Display All D i Explanation Cancels selected poin
126. ayed in the Spread Sheet window E To distinguish between the results of peak pick and integration If you carry out peak pick and integration the results of peak pick and integration are displayed in the order of ppm in the Spread Sheet window The results of peak pick and integration can be distinguished alphabetically in Class as show in the following table Table 7 1 Meaning of code in Class Result A Automatic peak pick M M anual peak pick Al Automatic integration MI M anual integration SX Peak pick selected currently X A M or integration result X A 1 M I D Currently selected integration E To distinguish between the results of peak pick and integration on a mixed display Click on the Class button in the vical Sheet window Ko lasini Sheet oar T 25 364 0000 12 097m jF A 12 994 3 669 22 099m m m 7 527 47 203 1 602 0 299 22 899 m E T p T ee T 2 061 22 699 4 The display changes to the alphabetical order in C lass 7 2 NM ECA ECX USP 3 7 SPREAD SHEET E To display only the results of integrations from the results of peak pick and integrations 1 Click on the blank cell under the Class button in the Spread Sheet window The clicked cell becomes highlighted K Spread Sheet a Ee E E r s o Aa oaa 12 994 36eg 22 899m rsa of A azm 1802 0293 22899m 2 Enter from the keyboard Only the results of integrations are displayed oy
127. baseplane thresholds Select peaks Select more peaks i Explanation Creates new cross cursor M oves the position of cross cursor Selects cross cursor Deletes cross cursor explanation Takes a frequency of a specified spectrum into the computer as a reference frequency Pastes a reference frequency on the specified position Pastes the reference to the nearest peak from the specified position Pastes a reference on all the geometries of overlay display Click on the geometry of overlay display selecting geometry move to the next Explanation Display as integer If you select this command in Paste reference before pasting reference the peak selected in Paste reference becomes zero Explanation Sets up as anew peak to the peak top near the position selected Adds specified position as a peak Eliminates a peak Determines the detection peak level using the statistics set during peak picking Determines the noise level using the statistics set during peak picking Determines the base level using the statistics set during peak picking Selects the peaks set already Selects more peaks when peaks are already selected NM ECA ECX USP 3 ltem Unselect peaks While the cursor tool is in the display these items are in the Item Select All A Unselect All U Complement C Delete Del Undelete Ins Normalize N Group peaks G M eld peaks M J Coupling J S
128. button faahe Delta File Processors Viewers Tools Analysis Acquisition t aabe Confirm Are you sure you want to exit Delta All Windows Will Be Closed Unsaved Files May Be Deleted Fig 1 2 Exit confirm window 2 Click on the Ok button The Delta program ends 1 2 NM ECA ECX USP 3 1 FUNDAMENTALS OF DELTA an ae 1 2 MAIN DATA PROCESSING WINDOW This section explains the functions of the main windows used for data processing 1 2 1 1D Processor W hen processing one dimensional NM R data this window is used Title bar Menu bar Tool bar tool button AW H Babe 1D Processor single pulse 1 jdf File Options PreTransform Window Transform PostTransigem Display Preferences r 2 sexp 0 2 Hz 0 0 s Input data 3 trapezoid3 O B0 d zerofill 1 T T 5 fft 1 TRUE TRUE 01 02 03 04 0 5 06 0 7 08 09 10 11 1 2 1 3 14 1 5 16 17 Nai X seconds 1H 200 0 100 0 400 0 T T re ot ch ool rod E m we m rh a a irs m T pen 12 0 11 0 10 0 0 80 70 60 50 40 30 20 10 A parts per Million 1H NMECA ECX USP 3 1 3 1 FUNDAMENTALS OF DELTA o UE 1 2 2 Data Slate The Data Slate is a viewer that can be used in common Irrespective of the data s dimension In this window two or more spectra can also be displayed Title bar Menu bar Tool bar tool button ta aabe Data Slate single pulse 2
129. cel and click the mouse button Selection of the clicked peak is canceled E Canceling all the peaks selection in a certain range 1 Click on the R Unselect peaks button in the Peak mode of the cursor tool 2 Move the mouse pointer to the left of the peak marker group in the range released selection press and hold down the mouse button The vertical cursor appears 3 Move the mouse pointer to the right of the peak marker group in the range canceled selection while holding down the mouse button and release the mouse button Selection of all the peaks in the range enclosed with the vertical cursor is canceled 2 30 NMECA ECX U SP 3 2 1D NMR DATA PROCESSING ae ae E To display the value between peaks 1 Click on the ko Select more peaks button in the Peak mode of the cursor tool 2 Move the mouse pointer to the position that overlaps with the peak marker of the peak you want to select and click on the mouse button The clicked peak is selected The selected peak changes the color of a peak marker and is displayed on the peak 3 Then move the mouse pointer to the position that overlaps with the peak marker of another peak and click on the mouse button to select it The clicked peak is selected The selected peak changes the color of a peak marker and is displayed on the peak HOLD Ms ul Ro e Peak e EEN ED jg fn 6 46 645 644 643 6 42 641 6 4 6 3
130. contour plot based on the statistics which Is set initially Changes color when projection is performed on the surface of the cube in 3D display Displays grid lines Changes display in 3D display Display the frame of the PIP box Display the frame of the Plot box The part of the main spectrum which overlaps PIP box is also printed Displays the tab when writing overlaps W hen you want to search a slice data set automatically using threshold level turn this on Displays cursor tool In overwriting displays file names of all spectra Displays comment Displays file name Displays the position of a slice data set by point percent or second Displays X axis Displays Y axis Displays Z axis Displays X axis with logarithmic scaling Displays Y axis with logarithmic scaling Displays point numbers on X axis Display ruler type on X axis Displays X axis with human time Displays Y axis with human time Explanation Selects logarithm display from 2 e and 10 Selects logarithm display from 2 e and 10 10 27 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Display Units Explanation X Ruler Displays X axis in Hertz Displays X axis in ppm Displays X axis in percent Displays X axis in points Hertz Displays the chemical shift of picked peak in Hertz ppm Displays the chemical shift of picked peak in ppm Percent Displays the chemical shift of picked peak in percent Points Displays the
131. ct Options Peak Deconvolve from the menu of the right mouse button and turn ON the display of the deconvolution 2 Select Peak mode from the cursor tool button 3 Select either Fit Lorentzian Fit Gaussian or Fit Mixed from the In Peak mode of the cursor tool and specify a peak shape W hen you select a peak shape deconvolution is simultaneously started Deconvolution is performed under iteration conditions The x2 value Chi Square which shows the optimization result is displayed on the Delta Console window Optimization is repeated until the 72 value becomes fixed The calculated peak is displayed in yellow The spectrum of the difference between the spectrum composed from the calculated peak and the measured spectrum is displayed in red 4 When displaying the combined spectrum select Options Peak Deconvolve Sum from the right mouse button menu The combined spectrum of the calculated peak is displayed J Seano a Zoom 100 0 200 0 300 0 400 0 5 08 5 57 5 56 555 554 553 552 551 55 549 54 Fig 2 14 Data before the deconvolution observation spectrum 2 48 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING K 1D Processor qibberellic acid protonit File Options PreTransform Window Transform PostTransform Display Preferences ay aaeaols ss s is amp eeen aeaa 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 O 80 4 zerofill 1 5 fft 1 TRUE TRUE 0 1 02 03
132. ction area NM ECA ECX U SP 3 parts per Million 130 Z parts per Million 15N 4 faabe 3D Viewer hncach 134 jdf Title bar File Options View Project Slicing Expansion Tools Ana PEA 110 0 130 0 30 0 60 0 project Y project 2 o parts per Millian 1H POODE X parts per Million 1H project Y project Moreover slice data can also be displayed on a Tool bar tool button DRE Js Display el DB OD Sea IS Menu bar Pick position 140 0 130 0 1200 1100 1000 A parts per Million 15N project project 1 90 8 0 7 0 6 project project Z project project project X project 2 140 0 130 0 1200 1100 100 0 Zo parts per Milion 15M T00 50 0 30 0 10 0 Y i parts per Million 13C 6 0 pan 1 FUNDAMENTALS OF DELTA C 1 2 6 3D Slicer Title bar Menu bar Tool bar tool button Ata jaabe 3D Slicer hncach 132 jdf File Options View Project Slicing Expansion Tools A alala S 3 project 2 alys s Display T 50 0 30 0 70 0 a t F p z FH 9 0 X parts per Million 1H we 7 98676 ppm 47 0 ppm abundance H1 140 0 130 0 120 0 4 parts per Million 15N ae R The 3D Slicer displays a slice of three dimensional data The spectra displayed are three dimensional data and the two dimensional or one dimensional s
133. d Thex domain iS an axis always acquired in the receiver of a spectrometer which expresses the evolution time domain time in which x y and z follow in order Processing is performed only to the major domain of a data set Both a major domain and a minor domain can be replaced using the transpose command If the transpose command is executed n times for n dimensional data a major domain will return to the first domain FT sinbell auto 2 fft 1 TRUE TRUE 3 ppm 4 transpose transpose process Fig 3 3 transpose process NMECA ECX USP 3 3 3 3 2D NMR DATA PROCESSING 3 1 3 Process List Chapter 1 explains the fundamental usage of the process list Although the fundamental function of the process list of two dimensional multi dimensions data is the same as that of a 1D process list this section explains a required function using the process list of two dimensional many dimensions data A process list can be written for each domain of a multi dimensional data set It is called a domain list Each process list is finished at the transpose command If this transpose command is used a major domain can be changed before processing the next domain The transpose command as well as the display phase command of the 1D Processor window cannot be deleted from the list E Selecting an active domain W hen selecting a domain in the nD Processor window do the following Click on the domain button on the left side of the window
134. data seta are displayed NM ECA ECX USP 3 4 ARRAY DATA PROCESSING Ci ee 4 2 1c Displaying data in the Data Slate window 1 Click on the Process File And Put in Data Viewer button after entering the process list in the nD Processor window 2 Display the desired slice data in the row slice display area of the Data Viewer window f 4 aabe 2D Viewer single_pulse 256 jdf File Options View Project Slicing Expansion Tools Analysis Display fae a fm a Row slice display area os Y RR 7x 90 width Column slice display area 10 0 200 30 0 400 50 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 10 20 X parts per Million 1H abundance 3 Click on the SI Open Data By Fingering Geometry button 4 Click on the i Open Data to NEW Data Slate button 5 Click on the A Open Data File button The mouse pointer changes to the finger shape 6 Move the mouse pointer to the row slice display area and click on it Slice data is displayed on the Data Slate window Aa aabe Data Slate single_pulse 256 jdt File Options View Project Slicing Expansion Tools Analysis p BEB Oe PY 4 us Loom 120 110 100 90 80 70 60 50 40 30 20 10 0 10 20 X parts per Million 1H NM ECA ECX U SP 3 4 7 4 ARRAY DATA PROCESSING 4 2 2 Processing Data taken from the Measurement Data Sets 1 Click on the X button in the nD Processor window 2 Enter the posit
135. de Class Peak Mode View Peak Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVYV Mode Class PIP Level Tool N Options Logarithm Base Display U nits Peak Positions Mode Class PIP Mode View PIP Contour 1 M esh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVYVVYV VVVVVVVVVVV Mode Class Region Level Tool Options Logarithm Base Display Units Peak Positions Mode Class Region Mode View Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVVVY Mode Class Pick Level Tool Options Logarithm Base Display Units Peak Positions Mode Class Pick Mode View Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVV VV VY Mode Class Phase Level Tool Options Logarithm Base Display U nits Peak Positions
136. ditions in arbitrary places of the processing data display area refer to the section 2 2 12 Comment SET 20 4 0 60 80 100 120 140 160 E AT Ut cal at El Pea Fe El Annotation Cites Comment of peak Rahat GES VA CH20 aromatic e 55 BEAN LABAD WLBRE RRR LESS AA A m ma 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 1 0 20 X parts per Million 1H MoveResize Annotation Fig 2 13 Printing screen Setting of a routine plot can be performed by Preference Plot Params NM ECA ECX U SP 3 2 47 2 1D NMR DATA PROCESSING ae ae 2 3 Deconvolution If you use deconvolution overlapping NMR peaks can be separated Separation can be performed by optimizing a waveform parameter by approximating the observation spectrum with which two or more peaks overlapped by superposition of the waveform of either Lorentzian Gaussian or hybrid models If deconvolution is performed the integration value obtained from the result can be recorded automatically to the peak information on a spreadsheet In order to perform deconvolution it is necessary to carry out peak pick of the data set first When a peak pick is performed the range in which deconvolution is performed is expanded Deconvolution is performed to all the peaks currently displayed on the display window However in the case of the whole data set a long period of time may be required E To perform deconvolution 1 Sele
137. e 3 Move the mouse pointer into the geometry in which you want to display additional data and click on it The color of the mouse pointer changes to yellow 4 Click on the Iid Open Data From Disk button Click on the Open Data to This Tool button 6 Click on the Open Data as Overlay on Currently Selected Geometry button The Open File window opens SE 2 Path usr people msenbara files date Format JEOL Delta 4 Fitter Directory Filename Ahmbe pig fihomo j resolved Sa a E E T 1D 13107c 205K Info Bee prm Ok Info Delete I Refresh Cancel p a S 7 7 Select the additional data file that you want to display from the list box in the Open File window and Click on the Ok button The data saved in the selected file is displayed in addition in the geometry selected in Step 3 4S The additional data is overlaid on the first displayed data in a different color If you wish you can change the display position following the procedure of Section 6 3 4 NMECA ECX USP 3 6 5 6 DATA SLATE a eel eee wee E if the additional data is being displayed 1 Select the Select mode from the cursor tool bar menu in the process data display area in the Data Slate window 2 Click on the amp Select geometry button in the Select mode 3 Move the mouse pointer into the geometry in which you want to display additional data and click on it The color of the mouse pointer changes to
138. e Exponential FFT Proton M achine Phase and PPM are recorded by default with this user defined macro The process of DC Balance Single Exponential FFT Carbon 13 M achine Phase and PPM are recorded by the default with this user defined macro lie O 2 3 2 1D NMR DATA PROCESSING E The macro button for the user This is the button the user assigns to the macro for data processing It is assigned in the following procedure 1 Select Preferences Macro Bar from the menu bar in the 1D Processor window Jaabe 1D Processor single _pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences SISIFIGIOFIOPB es SCRE MERE Extended Macro Buttons Show Tools Show FID ee Timing E e Piot Params Plot Process List Plot Pop Up 200 0 100 0 400 0 0 1 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 X seconds 1H Save Explicitly Save Persistently Saved Settings jig End m P DEA SEE pp fozi anni 0 10 20 3 0 40 50 6 0 7 0 80 9 0 10 0110 abundance 12 0 11 0 100 90 80 70 60 50 40 30 20 10 0 10 20 A X parts per Million 1H The Define M acro Bar window opens Macro Button Bar Available Fig 2 1 Define M acro window 2 Selecta macro button Available for users and click on the selected icon T hat icon is added to the M acro Button Bar 3 Click on the Save
139. e items are in the Item Create peak Force create peak Delete peak Adjust peak threshold Adjust noise threshold Adjust baseplane thresholds Select peaks Select more peaks Unselect peaks E Peak Explanation Sets up the peak top near the position selected as a new peak Adds specified position as a peak Eliminates a peak Determines the detection peak level using the statistics set during peak picking Determines the noise level using the statistics set during peak picking Determines the base level using the statistics set during peak picking Selects the peaks set already Selects more peaks when peaks are already selected Cancels peak selection While the cursor tool is on the display these items are in the Item Select All A Unselect All U Complement C Delete Del Undelete Ins Normalize N Group peaks G M eld peaks M J Coupling J Sequence Search S Fit Lorentzian L Fit Gaussian F NM ECA ECX U SP 3 Explanation Selects all peaks Cancels the selection of peaks Switches selected peaks to unselected peaks and unselected peaks to selected peaks Eliminates the selected peaks U ndoes delete M akes a reference of the integration value of a selected peak for the integration Displays the center of selected signal group Displays the center of selected peak Displays the coupling constant of selected peaks Searches the spreadsheet informat
140. e lowest level of contour map using the projection or slice data Sets the top level of contour map using the projection or slice data Sets the contour level which is selected using the L evel Tool window in the projection or the slice data 10 33 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Integral Mode Item Create integral Delete integral Change slop of integral Adjust integral Split integral into two Gain integrals in Y C hange offset of integrals Adjust peak threshold Adjust noise threshold Adjust baseplane threshold Select integrals Select more integrals Unselect integrals E Integration i Explanation Sets a new integration range Deletes an integration range Sets the slope in the integration range Correct it by changing base point marker Adjusts an integration range Separates two parts at an arbitrary point which is selected on the integration curve Sets a length in the vertical direction in the integration range Sets the position of integration curve in the spectrum Adjusts peak detection level with the statistics set during peak picking Adjusts noise level with the statistics set during peak picking A djusts base line level with the statistics set during peak picking Selects the integration ranges which have been set Selects more integration ranges after some integration ranges are already selected Cancels the selected integration ranges 5 While
141. e of phase sensitive 2D data phase correction processing and positive and negative peak display control are necessary in addition to various kinds of data processing for 2D data in the absolute value display mode 3 2 10a Phase correction processing If the appropriate phase correction values are known in advance or if the calculated values are used as phase correction values record phase correction values to the processing list in the nD Processor window and perform phase correction processing If the appropriate phase correction values are unknown perform phase correction processing in the Phase 2D window E if phase correction values are known or calculated values are to be used 3 30 If the appropriate phase correction values are known in advance or if the calculated values are used as phase correction values record phase correction values to the processing list in the nD Processor window and perform phase correction processing according to the following procedure 1 Click on the Append button in the nD Processor window 2 Click on the X button 3 Select PostTransform Phase Apply Phase The process item phase 0 0 50 is displayed just before transpose The PO P1 and PP input boxes are displayed under the X axis processing list display area 4 faabe nD Processor menthol_hoesy_phase 1 2 trapezoid O 80 100 3 fft 1 TRUE TRUE 4 ppm 5 phase 0 0 50 5 ppm 6 phase 0 0 50
142. e operation used to change the window function in normal one dimensional data 6 Close the 1D Processor window The window function and parameter which were changed in step 5 are automati cally set to the process list of the nD Processor windows 4 aabe nD Processor cosy 1 jdf File PreTransform Window Transform PostTransform Display Preferences jail S 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose Hi 3 12 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING TS m 3 2 3 Symmetrization There are two methods of symmetrization as described below Symmetrization is useful for reducing asymmetric noise but if symmetric noise exists noise may remain in the spectrum just like peaks after symmetrization e Apply symmetrization to 2D data in the processing list in a nD Processor window before performing an FFT e A pply symmetrization to 2D data in the 2D Viewer window or the Data Slate window after performing an FFT E To apply symmetrization to 2D data in the processing listin a nD Processor window before performing an FFT 1 Click on the Append button 2 Click on the Y button 3 Select PostTransform S ymmetrize from the menu bar Symmetrize is appended to the Y axis processing list 4 faabe nD Processor cosy 1 jdf alx File PreTransform Window Transform PostTransform Display Preferences _ 2 fft 1 TRUE TRUE 2
143. e peak which is displaying sequence Numbers the skeleton of molecular structural formula which is displayed on the geometry Numbers the selected skeleton Displays the correction between the selected skeleton and peaks Displays the structure set in the molecular mode when displaying in any mode other than M olecular mode Displays a frame on the molecule Displays the title of molecule Displays data Displays the marker on each data points In the stack display does not display the behind line of the stacking data Displays base level noise level and threshold level of peak NM ECA ECX USP 3 Display File Information Ruler E Logarithm Base X Ruler Y Ruler NM ECA ECX U SP 3 Item Item 10 DISPLAY FUNCTIONS OF PROCESSING DATA Center Contour L evels Around Baseplane Portion E xtra Data Color Solid Grid Alt G Perspective Alt V PIP Border Alt S Plot Border Sh Alt B Plot Transparent A It 1 Overlay Tabs Sh Alt 0O Scan to Threshold Sh Alt R Show Cursor Tool Tab All Overlays AIt 0O Comment Sh Alt O File Name AIt F Shadow Dimensions Alt B X Rule Alt X Y Ruler Alt Y Z Ruler Alt Z Logarithmic X Ruler Sh Alt X Logarithmic V Ruler Sh Alt Y Show Number of Points Sh Alt E Show Ruler Type Sh Alt G Display Clock Time X Display Clock Time Y C Explanation Corrects indication of
144. eTransform Window Transform PostTransform Display Preferences als a Sie ox sls meme AEA ENE PN Eee 2 sexp 0 21Hz dls 3 trapezoids O 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 0 7 08 09 10 11 12 13 14 15 16 17 jfq X seconds 1H Order ol 200 0 100 0 400 0 Gain _ FALSE po Jato P 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0110 abundance 3 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 2 0 I X parts per Million 1H PP 50r spp 2 6 NMECA ECX USP 3 2 1D NMR DATA PROCESSING 2 2 1 Canceling the DC Offset om ae The DC Balance function calculates the difference between DC offsets constant for the real and imaginary channels of the detector DC offset causes center spike noise or zero frequency noise in data after Fourier transformation Select PreTransform DC Balance from the menu bar in the 1D Processor window faabe 1D Processor single_pulse 1 jdf Adaptive High Pass Align Offset Auto NFilter Mee Auto Process 200 0 100 0 400 0 abundance FTS Automatic Gauss Echo Shift High Pass Inverse Chebyshev Linear Prediction Notch Filter PN to SHR SHR to PN 0 10 20 3 0 4 0 5 0 60 7 0 80 9 0 10 0110 we 60 50 40 30 20 10 0 10 20 ID f els ror ADEM ES a a elaial 8 display phase 7 08 09 10 11 12 13 14 15 16 17 4 a
145. ear button All processes other than transpose are deleted 3 Repeat steps 1 2 if necessary There is no function to delete the process list of all axes simultaneously Delete a process list in each axis NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 1 4 3g Changing process parameters This section explains how to change the value of the parameter used in the process set up E In the 1D Processor window 1 Select the process which changes a parameter in the process list The parameter used in the selected process and its value are displayed on the parameter display box or check box under the process list display area 4 Jaabe 1D Processor single_pulse 1 jdf File T PreTransform Window Transform PostTransform lai Preferences ala lli afs 2 sexp CE 0 015 3 trapezoid 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 0102 03 04 0 5 06 0 7 0 8 09 10 11 1 2 1 3 1 4 1 5 16 17 AL r o Parameter ma play box m Check box Po Jef gt LE 1 E 12 0 11 0 10 0 90 80 70 6 0 50 40 30 20 10 0 10 20 ia a X parts per Million 1H PP aei Ban 2 Change a parameter value in the parameter display box or the check box 200 0 100 0 400 0 0 10 20 3 0 40 5 0 6 0 7 0 80 90 100110 abundance 1 38 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a Ga E in the nD Processor window This method for changing a process parameter in two di
146. easure M easure Cursor mode Measure C ursor Font Size Changes the font size for displaying Cursor and M easure M easure C ursor Decimal Changes the position of decimal points for Precision displaying Cursor and M easure Restore Saved V iew Sh V Returns to original state 10 6 NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA 10 1 3 Setting Each Item The items on the display differ according to the display window whether the cursor tool iS displayed or hidden and the present M ode C lass E Options Item Annotations Alt A Cursors Alt C M easures Sh Alt H PiP Windows Alt W Regions Alt R Integral Peak Molecule NM ECA ECX U SP 3 Explanation Displays the notes which are set in the Text mode Displays the cursor which is set in the Cursor mode Displays the measuring range which is set in the M easure mode Displays the area of the PIP box which is set in the PIP mode on the spectrum Displays the area which is set in the Region mode Integrals A It 1 Integral Value Alt Q Peak Integration AIt E Center of M ass Sh Alt W Deconvolve A It K Deconvolve Sum Alt H Deconvolv U nselected Sh Alt K Draw Peaks Sh Alt U Draw Unselected peaks Sh Alt V Peak Above Alt U Peak Pick AIt P Sequence Alt J Atom Numbers Sh Alt A Atom Select Numbers Sh Alt S Atom Sequence Sh Alt Q Displays the integ
147. ecify End Pts When the display area is set up using the starting point Start X and astopping point End X Specify Size When the display area is set up using the center position Center X and expansion width Size X of an expansion 3 Click on the Open Data By Finger Geometry button The mouse pointer changes to the finger 4 Move the mouse pointer to the area where the spectrum to expand is displayed and click on the left mouse button The file name of the clicked data is displayed on Target in the View Tool window Furthermore the display area of the present is displayed on the display area pa rameter input box 5 Enter the range displayed to the display area parameter input box numeri cally using the keyboard The display area of the data clicked in step 4 changes 2 44 NM ECA ECX U SP 3 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING K NULL 5 l Options Target single pulse 20 jdf Magnification for Target The value displayed on the display area parameter input box is the present display area Since the value inputted from the keyboard is rounded by the digital resolu tion of the spectrum the values actually displayed are input values 2 45 2 1D NMR DATA PROCESSING 2 2 15 Printing Delta supports the output in PostScript Printing of the routine can be simply performed using the following procedures In addition to customize printing conditions use the Presentation M anager window E Printing d
148. ect Foreign Data in the Directory list 4S When storing a file to directories other than Foreign Data specify the direc tory of the storage place to Path NMECA ECX USP 3 1 63 1 FUNDAMENTALS OF DELTA me e 4 Enter the arbitrary file name in the file name input box using the key 5 Click on the Ok button Exporting data is performed automatically and saved in a file 1 64 NM ECA ECX U SP 3 1D NMR DATA PROCESSING Al deri eran eee 2 1 e IUD E FP rl ete ew eee ae eee 2 6 ee es viernes cn esd aes cena 2 7 Ea LSO EA E aan 2 8 22 a WiInGow Presence tein eine aiaia aaia 2 9 2 2 3a To Set the window FUNCTIONS s e s sesssesrserrrerrrennrserrsenrrenrrsnrrsrrserrsnrrsnns 2 9 2 2 30 To change the parameters of the window function sses 2 10 22 30 To Change the window fuUnCtOn ssssssssrrssrrrrenrrnenrrnerrrnerrrnnrrenerrreens 2 11 2 2 3d To Set two or more window functions ssesssssrssrrserrserrserrserrserrsns 2 12 dA FastFourierTransiormat Ol iisi 2 13 ea Fr ri ENEE 2 14 2 2 5a Automatic phase Correction s sesiserrserrrnnrrrnnrrrnenrinenrrnnrrrnnrresrrrrenns 2 14 2 2 5b Manual phase correction sssssssssssssnsssnnssnnannnnrnnnnrnnnnnnnnnnnnnnnnnnranenrannnn 2 14 Eeo PTE a 2 17 Zama Automatic baseline correction s ssssesssrserrserrserrsrnrrenrrenrrsrrrserrserrsns 2 17 2 2 00 Manual baseline correction ssssssesssrserrserrsrrsnnrrsnrrsnrrnnrrsnrrserrsnersne 2 17 Be FO etree eee 2 21 226 SPa ROO
149. ectra W hile the spectra are displayed overlapping moves the display position in the vertical direction W hile the spectra are displayed overlapping changes the display position in the horizontal direction Explanation Selects a geometry for operation W hen overwriting spectra in one geometry selects the desired spectra When carrying out a certain operation on a limited area in one geometry specifies the operation Foe example specify the range of application of Zero Region in the 2D Viewer window Explanation Specifies a domain in PIP box creation Perform BOX in the Presentation M anager window and specify a domain in the 2D Phaser M oves the PIP box and changes its size M oves the BOX and changes its size in the Presentation M anager window Deletes PIP box Delete BOX in the Presentation M anager window 10 31 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Cursor Mode Item Create cursor M ove cursor Select cursor Delete cursor E Reference Mode Item Grab position for reference Paste reference Paste reference to nearest peak Paste reference to all geometries Cycle overlays E Reference O While the cursor tool is in the display these items are in the Item Round R Zero Z E Peak Mode 10 32 4S While the cursor tool is in the display these items are in the Item Create peak Force create peak Delete peak Adjust peak threshold Adjust noise threshold Adjust
150. els peak selection 10 36 NMECA ECX USP 3 E Molecules g 5 While the cursor tool is in the display these items are in the amp Item Attach to X X Unattach to X Sh X Unselect Attched Atoms T Attach to Y Y Unattach to Y Sh Y Unselect All Peaks U Save M olecule File S E Measure Mode Item Create M easure Create M easure in X Create M easure in Y R esize M easure R esize M easure in X Resize M easure in Y R otate M easure Select M easure Near Cursor Unselect M easure Delete M easure E Measure 10 DISPLAY FUNCTIONS OF PROCESSING DATA _ key commands Explanation Relates a displayed structural formula and the peaks of the spectrum Cancels relation between a displayed structural formula and the peaks Cancels the selection of unrelated points of the structural formula Relates a displayed structural formula and the peaks of the spectrum Cancels relation between a displayed structural formula and the peaks Cancels selected points on structural formula related with all peaks Saves the displayed structural formula Explanation Sets the measuring range Specifies the measurement range in the X direction Specifies the measurement range in the Y direction Changes the measuring range Changes the measurement range in the X direction Changes the measurement range in the Y direction Changes the direction of measuring range Selects the measuring range which is set Ca
151. em The items on the display differ according to the display window whether the cursor tool is displayed or hidden and the present M ode Class E Options Item Annotations A It A Cursors A It C M easure Sh Alt H PiP Windows AIt W R egions AIt R Integral Peak M olecules Data 10 26 Explanation Displays the notes which are set in the Annotation mode Displays the cursor which is set in the Cursor mode Displays the measuring range which is set in the M easure mode Displays the area of the PIP box which is set in the PIP mode on the spectrum Displays the area which is set in the Region mode Integrals A It 1 Integral Value Alt Q Center of M ass Sh Alt W Peak Pick Alt P Sequence Alt J Sequence M arker AIt M Atom Numbers Sh Alt A Atom Select Numbers Sh Alt S Atom Sequence Sh Alt Q M olecules Sh Alt M M olecule Border Sh Alt D M olecule Title Sh Alt T Data Alt D Data Points AIt N Line Hinding Alt L Statistics A It T Displays the integration curves which are set in the Integral mode Displays the integration curves Calculates the center of the peak from the integration values and peak positions of two peaks and display it Displays the peak information when in any mode other than Peak mode Displays the peak information which Is set using spread sheet Displays cursor on th
152. ems in bold letters change according to the mode VVVVVVVVVV Fig 10 6 Pop up menu when the cursor tool is not displayed 10 20 NMECA ECX USP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA la E Menu item Item Explanation Display of item Level Tool Displays the level tool Options Sets the display item All modes Logarithm Base Changes a unit for logarithm display Display Units Changes a unit of X axis M easure C ursor Labels Changes the setting item for Cursor and M easure M easure C ursor Font Size Changes the font size for displaying Cursor and M easure M easure Cursor mode M easure C ursor Decimal Changes the position of decimal points for Precision displaying Cursor and M easure Color of Selected O bject Changes the color of the selected text F ont of Selected T ext Changes the font of the selected text Size of Selected T ext Changes the font size of the selected text Annotation mode Attribute of Selected Text Changes the character style of the selected text when text appears Outline of Selected T ext Changes the outline of the selected text Rotation of Selected T ext Changes the direction of the selected text Peak Positions Changes the display position of the peak values All modes M ode Class Changes cursor Zoom M ode Changes the setting items in the Zoom mode Zoom mode Select M ode Changes the setting items in the Select mode Select mode Region Mode Changes the setting items in the Re
153. equence Search S Center of M ass W R ecompute Stastics R E Pick Mode Item Pick position Copy position to buffer Copy position of nearest peak to buffer Set datadex slice point Spear datadexed file Copy relative to center of ruler Pick lower C ontour Bound Pick Upper C ontour Bound Pick Selected Contour Threshold NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA GC Explanation Cancels peak selection key commands Explanation Selects all peaks Cancels the selection for selecting peaks Switches the selected and unselected peaks Eliminates the selected peaks U ndoes delete M akes a reference of the integration value of a selected peak for the integration Displays the center of selected signal group Displays the center of selected peak Displays the coupling constant of selected peaks Searches the peak of the same value as that of the selected peak Displays the peak center using an integration value and peak position R ecalculates statistics which are set automatically Explanation Reads peak position Copies the read peak positions Copies the position of the nearest peak from the specified position Sets slice point for the extraction slice data to datadex Displays peak position on the datadex Reads the distance between the selected peak and center of the spectrum and places it to the cut and paste buffer in the Delta C onsole window Sets th
154. er Change color of character CH2 CH CH 20 40 60 80 10 0 120 140 16 0 0 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 20 i X parts per Million 1H Move Resize Annotation PP 5o Anni Fig 2 10 Changing a comment s color NM ECA ECX U SP 3 2 41 2 1D NMR DATA PROCESSING amemo e 2 2 13 PIP Picture In Picture PIP is the function which creates a partial spectrum child geometry from the whole spectrum parent geometry This function is used when viewing a part of the spectrum in detail This is done using the PIP mode of the cursor tool PiP box ee a a Surrounding a range Range box Fig 2 11 Data processing display area after PIP performing WE To create a PIP box 1 Select the PIP mode from the cursor tool 2 Click on the Create PIP by zoom region button in the PIP mode 3 Drag the left mouse button to surround the range to be made into a PIP A partial spectrum PIP box is displayed overlapping on the enclosure range box where the specified range appears on the blue box 4 Move the PIP box according to the To move the PIP box E To move PIP box 1 Select the PIP mode from the cursor tool 2 Click on the 8 Move Resize PIP button in the PIP mode 3 Move the mouse pointer into the range of the PIP box and drag it The selected PIP box moves Drag it to the position whose partial spectrum can be easily seen 2 42 NM ECA ECX U SP 3 2 1D NMR DATA
155. eration for the chemical shift reference of the axis marker Peak For peak picking Pick For slice of 2D data and reading peak position Integral F or integration Annotation For display of an explaining sentence on the geometry PIP For display of the geometry s selected range Phase For phase correction Molecule For display of geometry s structural or molecular formula Measure For measuring data 2 Move the mouse pointer to the mode you want to select while holding it down then release the mouse button The display of a cursor tool changes to the selected button in the mode 1 12 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA ae ae E Selecting a button to use Click on a button you want to use This changes the selection display A tag explaining the selected button Is dis played on the bottom right of the data processing display range A faabe Data Slate single_pulse 2 jdf File sala View Project Soa Atei Tools Analysis Sot Joly els 120 110 100 90 80 70 60 50 40 30 20 10 O X parts per Million 1H Explanation of button 4S f you press the mode change button with the central mouse button a list offering a brief explanation of the button used in the mode currently selected will be displayed The button you want to use can also be selected from the display m faabe Data Slate single_pulse 2 jdf x S a te gt SCEECENEEM aH rs Zoom data File Options
156. ess and hold the left mouse button The display position setting cursor is displayed 5 Move the mouse pointer with the mouse button pressed to the display position along the Y axis and release it The display position of the data selected in Step 1 changes along the Y axis 4S The display position of the data displayed first in the Data Slate window cannot be changed K Data Slate sinale pulser idf 2 ee e Options View raiect Slicing Expansion Tools Analysis Mi single pulse7jdf _42 single pulse13jdf P 3 single pulse 1 1jaf_ tt SS aft Zoom 10 0 20 0 300 400 500 abundance 120 110 100 90 80 70 60 50 40 30 20 10 0 10 20 parts per Million 1H Zoom data F E Changing the display position of the selected data along the X axis 6 12 1 Select the data whose display position you want to change along the X axis according to the above procedure MiChanging the selected data 2 Select the Zoom mode from the cursor tool bar in the process data display area 3 Click on the a Offset overlay in X button in the Zoom mode 4 Move the mouse pointer to the process data display area and press and hold the left mouse button The display position setting cursor is displayed 5 Move the mouse pointer with the mouse button pressed to the display position along the X axis and release it The display position of the data selected in Step 1 changes along the X a
157. essing window Ck FRE Pie ear E canons en saenennA moe 9 1 Be VE A ne tinea ene 9 3 2 Be Mame a N amen E A cee EEA Meant erase yer etre 9 4 Oe FUST TRANSPORT ssinsncesmmunsienminensedese nN 9 5 Bo Pay Ee A nb eewnnadne wae nena E 9 7 NM ECA ECX U SP 3 ltem Adaptive High Pass Auto N filter Auto Process Blip DC Balance Decimate Diagonal Filter E Iliptic Filter Largest Flip FTS FTS Automatic Gauss E cho Shift NM ECA ECX U SP 3 9 HOW TO USE PROCESSING FUNCTIONS 9 1 PRE TRANSFORM Explanation Performs adaptable high pass filter Order Order of filter Width Center Center frequency of a spectrum Spectrum width Applies notch filter automatically based on offset value Performs basic processing such as peak picking and integration automatically Performs backward linear prediction based on LPSV D Linear Prediction Singular Value Decomposition Order The order of the operation Sample Number of points to sample from the file Reconstruct Number of points in the file to reconstruct Eliminates the signal at 0 Hz which arises from the DC offset Reduces the number of data points in order to perform digital filtering F actor Ratio of number of data points to keep to number of data points in the original data set Center Shift the center frequency by specified numerical value Eliminates the signals near diagonal peaks in 2 D data K Specify K factor in the
158. etermine the bottom level of the contour lines using the bottom slider Determine the top level of the contour lines using the top slider Select the number of contour lines you want to display from the preset buttons e Click on the Apply button ane o NM ECA ECX U SP 3 3 17 3 2DNMR DATA PROCESSING 3 2 5 Data Projection 3 2 5a Whole range projection Select Project Full from the 2D Viewer window Projection data is displayed in the projection data display area A faabe 2D Viewer cosy 3 jdf File Options View Project Slicing Expansion Tools Analysis Display 5 iZ project Y Projection display area a 10 0 8 0 6 0 40 20 0 2 parts per Million 1H 12 0 11 0 100 90 80 70 60 50 40 30 20 10 90 X parts per Million 1H 1 0 2 0 1 0 abundance z 3 2 5b Partial projection 1 Select the Zoom mode from the cursor tool bar in the process data display area 2 Click on the amp Zoom Data button in the Zoom mode 3 Expand the partial projection region using the mouse pointer The expanded spectrum is displayed 4 Select Project Partial from the menu bar The partial projection data is displayed in the projection data display area of the expanded axis When expanding along the X axis the part of the data that is expanded is projected onto the X axis When expanding along the Y axis the part of the data that is expanded is projected onto the Y axis
159. f the nD Processor Window ccsccsesessresssseesestesesreens 3 1 ske CO eee er ee ee ee hee eer eee eee en ner ener cree eter ten 3 3 FC A AA een nem 3 4 ee EA 3 5 Be we re cee erniannsiansenmassen ean 3 6 Se T err rig aan ec eee 3 6 ee ae apart ec eet eee eee 3 7 Jadan Se sec nME TN eee ee ee oe eer ere kee 3 7 3 2 26 Changing the parameters Of a window TUNCTION cc cseereeesrseseereeees 3 8 Dee CANONS GIO OW TONCO sorniki 3 9 3 2 20 Setting up two or more window FUNCTIONS ceessesessteessesttesessreesens 3 10 3 2 2e Verifying the window function in one dimensional slice data 3 11 S O Fac S EEEE EEEE EAEE eee 3 13 3 2 4 Adjusting Contour Line Display Level sesssssrrserrssrrrsnrrrenrrrenrrrnerrreerras 3 15 ee DPE O an A 3 18 52008 WC ane DIC RO iann 3 18 RSs Mm ods its ie fe lad icy A ener mere A E een E Teter nen tee 3 18 Be Fe ee inten sree hic eeenniodan eames 3 18 3 2 6 Loading and Processing 1D Slice Data ainnnncnnniincomnsarmumannn 3 19 3 2 6a Display slice data using a processing LISt cccccsscecssesstesetresseens 3 19 3 2 60 To display slice data in the 2D Viewer windoW saser 3 20 3 2 7 Appending a High Resolution 1D NMR SpectrUM ereere 3 21 zeda VO Bar Cae OMAR enna 3 21 3 210 Pasting displayed dali essocsmncnvsncsnonnnsnnsvinsoonisias 3 22 3 2 c To paste data displayed in another windoW ccsccesesssreeseseesetens 3 23 ee Pe Sn arri rN iN ANE Eri ERT 3 25 na TORF E s eee ee eee ane 3
160. face 3 Performs surface display Stack 4 Performs stack display Image 5 Performs image display Spatial C ontour 6 Performs three dimensional display AII modes Draw Components Selects component that you want to display Datadex 1D Sets slice display of 1D data Datadex 2D W hile displaying Datadex 1D return it to 2D data Save C urrent View V Saves the currently displayed range Restore Saved V iew Sh V Returns to the original state 10 22 NM ECA ECX USP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA a one ae 10 2 2 When Cursor Tool is being Displayed When the cursor tool was being displayed if you click the right button of the mouse on the geometry of Data Slate that display 2D data or 2D Viewer window a pop up menu as shown In Fig 10 7 appears 4S The cursor tool can be displayed by clicking its tab button or by right click ing O ption Display Show Cursor T ool z ETL ERES ES PEr beer spi reer Pie enor been Pp eben spp eeee sre rb ror shy heer Pape bee JP bbe sri rb RATER REEERE pAr gle a dlalole DNCE EERCCACHEEET ievel foot y Options gt fegarthin Base Display Unis gt W Contour fi Mesh fej Surface 3 Stack fa F mage 5 7 m Spatial Contour fb Draw Components gt Datadex ID Datadex 20D gt Save Current View IV B ae ae Ai Vi Y parts per Million 1H v g 0 A 3 0 2 0 1 0 A parts per Million 1H Zoom d
161. formed manually There are two kinds of correction methods changing values in the phase parameter box and using the cursor tool E Phase correction using the phase parameter box l Verify that the processing of the process list is complete V erify that the mark is displayed after display phase processing in the process list When the mark is not displayed after display phase processing click on the Process button to complete processing 2 Setup the phase reference position a Select the Pick mode from the cursor tool in the processing data display area C Click on the peak position the peak used for PO correction of maximum intensity in the processing data display area The pick position marker is displayed on the clicked position Position information for the pick position marker is displayed in PP in the display phase correction parameters 4S Usually set a pick position at the position corresponding to the biggest peak in the spectrum However do not select the peak at the end of the spectrum 2 14 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING 3 Correct the zero order phase P0 parameter a Select Zoom mode from the cursor tool in the processing data display area b Click on the amp Zoom Data button in Zoom mode C Expand the maximum peak whose pick position marker is displayed in the horizontal direction d Correct the phase of the peak whose pick position marker is displayed while changing its value using
162. gion mode Region mode Cursor Mode Changes the setting items in the Cursor mode Cursor mode R eference M ode Changes the setting items in the Reference mode R eference mode Peak M ode Changes the setting items in the Peak mode Peak mode Pick Mode Changes the setting items in the Pick mode Pick mode Integral M ode Changes the setting items in the Integral mode Integral mode Annotation M ode Changes various setting items in Annotation Annotation mode mode PIP Mode Changes the setting items in the PIP mode PIP mode Phase M ode Changes various setting items in Phase mode Phase mode M olecule M ode Changes the setting items in the Molecule mode M olecule mode M easure M ode Changes the setting items in the Measure mode M easure mode View Expands reduces or resets for display AII modes R eference Changes the settings for R eference R eference mode Peak Changes the settings for Peak Peak mode Integration Changes the settings for Integration Integration mode NMECA ECX U SP 3 10 21 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Explanation Display of item Annotation Changes note set in A nnotation mode Annotation mode PIP Changes the settings for PIP PIP mode Recenter Changes the settings for Zoom Zoom mode M olecule Changes the settings for Molecule M olecule mode Measure Changes the settings for M easure M easure mode Contour 1 Performs contour plot display Mesh 2 Performs mesh display Sur
163. h move you want to it The base point marker moves 2 20 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING a one ae 2 2 7 Axis Units The axis of the NMR spectrum can be displayed in various units In immediately after FFT unit is Hertz It can be changed to ppm parts per million by using either of the following methods E To use the PPM button Click on the PPM button The PPM command is inserted in the process list E To use the Display Units command Select Display Units ppm in the right mouse button menu When you insert a PPM command in the process list using the button the basic axis unit in the data file is changed When using the Display Units command the axis unit is only changed temporarily in the display Therefore in the case of the Display Units command when the data file is opened next it returns to the original basic unit NM ECA ECX U SP 3 2 21 2 1DNMR DATA PROCESSING 2 2 8 Setting a Reference In order to obtain an exact chemical shift value it is necessary to perform reference setting of the NMR spectrum In the Delta program the Native scale that determines the reference position from the gamma ratio and the magnetic field strength is adopted as a standard It is also possible to set up the reference position correctly on the basis of the reference peak such as TMS To perform reference setting there are the following three methods e Using the Reference mode of the cursor tool e Using
164. he Process 5 fft 1 TRUE TRUE list 200 0 100 0 400 0 01023 03 04 05 06 07 OF 0 9 1 0 11 1 2 1 3 14 1 5 16 17 X seconds 1H correction tool 0 10 20 30 40 50 6 0 7 0 80 90 10 0110 s i a 12 0 11 0 10 0 0 80 70 60 50 40 30 20 10 A parts per Million 1H 1 0 20 PP TTA E a 7 The data file name is displayed on the title bar of the 1D Processor window The 1D Processor window consists of two display areas The upper display area is an input domain where the data before Fourier transform the FID is displayed The lower display area is an output domain where data is displayed after processing The process list shows the data transformation methods used during data processing Button and boxes for phase correction are displayed on the bottom right NM ECA ECX U SP 3 2 1 2 1D NMR DATA PROCESSING E Tool bar In the tool bar on the upper part of the 1D Processor window in extended mode icons used for reading data files storing processing data a printing and automatic processing data are provided Button Button name Explanation Load List from Disk Reads data from a hard disk Reads data from an open window For example when reading data from window B to window Einde A first select the button in window A Next click on the hd 9 button to change the mouse pointer to a finger M ove the mouse pointer to the B window and click on the data to move it This is the rever
165. ical cursor appears 3 Move to the right of the peak marker group in the range to select while holding down the mouse button and release the mouse button All the peaks in the range enclosed with the vertical cursor are selected The selected peaks change the color of the peak markers and s are displayed on the peaks E To Select all the peaks Press the button in the cursor tool and click on Select All A in the pull down menu displayed All peaks are selected The selected peaks change the color of the peak markers and S are displayed on the peaks E To choose two or more peaks in the separated position 1 Click on the ko Select more peaks button in the Peak mode of the cursor tool 2 Move the mouse pointer to the position which overlaps with the peak marker of the peak to select and click on the mouse button The clicked peak is selected The selected peaks change the color of the peak markers and s are displayed on the peaks 3 Furthermore move the mouse pointer to the position which overlaps with the peak marker of another peak to select and click on the mouse button The clicked peaks are selected The selected peaks change the color of the peak markers and the marks are displayed on the peaks E To cancel a certain peak selection 1 Click on the Re Unselect peaks button in Peak mode of the cursor tool 2 Move the mouse pointer to the position which overlaps with the peak marker of the peak to can
166. ile Math window to display Two Files Every time you click on the selection button the display switches between Two Files and One File a Select or by clicking on the Op arrow buttons Click on the Finger button 6 Click on the File A button The mouse pointer changes to the shape of a finger Move the mouse pointer to one of the data display areas and click on it The filename of the data set you clicked on is displayed on the File A button Click on the File B button The mouse pointer changes to the shape of a finger a e Move the mouse pointer to another data display area and click on it The filename of the data set you clicked on is displayed on the File B button 10 11 Select NONE using selection buttons Function 1 and Function 2 Enter 1 in the a value intensity coefficient of File A data along the Y axis input box 12 13 Enter 0 in the B value input box Enter an appropriate value in the n value intensity coefficient of File B data along the Y axis input box 5 4 NM ECA ECX USP 3 5 ADDITION AND SUBTRACTION OF DATA 14 Enter an appropriate value in the u value input box The calculation formula with the coefficients that were set in Steps 10 to 14 Is displayed in the calculation formula display box Calculation formula display box R Eile Math eee Function oc A Op Function n B u of files Op Destination Two Files New Do Pi ere mAs a
167. illing zero data of the scale factor specified an the original data Since the data size of every dimension consists of the nth power of 2 the specified number must be the nth power of 2 such as 1 2 4 8 and 16 If you enter the numerical value that is not the nth power of 2 the numerical value of the power of 2 larger than the entered value will be applied 1 Select the domain that adds the zerofill process to the nD Processor window 2 Select PreTransform zerofill in the menu bar of the nD Processor window faabe nD Processor cosy 1 jdf File Window Transform PostTransform Display Preferences _ 2 sinbell_auto 3 fft 1 TRUE TRUE Gauss Echo Shift High Pass Inverse Chebyshev Linear Prediction Notch Filter PN to SHR SHR to PN Shift The zerofill process is added to the process list In zerofill processing one argument is attached to a process This argument is displayed in the Times input box 3 Enter the scale factor of data 1 entered in Times mean zerofill is not performed to the data 3 6 NMECA ECX USP 3 3 2DNMR DATA PROCESSING 3 2 2 Window Function Multiplication of a window function is used when emphasizing features such as resolution enhancement and increasing the signal to noise ratio 3 2 2a To Seta window function l Select the domain which adds a window function in the nD Processor window 2 Select arbitrary window functions in Window of the menu bar in the nD Process
168. in ane ausieninema eek 2 22 2 2 8a To Set the reference using the cursor tool ccseessesesssessestesssreesens 2 22 2 2 80 To Set the reference using the reference to0li sieer 2 24 2 2 8C Tosetthe reference using the Reference COMMANA ceeeeeeees 2 25 2 2 9 Peak a i rsinseicnicerp rina areininedocieeneleeseninted nee neienicuns 2 26 2 2 9a Automatic peak CASIO iiskntrunnvinnnnnienninneniinman 2 26 2295 Manyak peak 9600 oianwnannvaitinnnireeenises 2 29 e a R ee ee ee ee 2 33 Beco ANa Fe sicietaice adrenal wane 2 33 2100 Manual ar GON iseeriiossersiscesreeneipreeienaniniinenniean 2 33 2 2 11 Transfer Integral Tool WINdOW ccccsccsssssssessssesssstesessressssrteserstersennes 2 3 ee ee wetter cone epee rans ia ae ee tlt ei 2 38 ALLS PIF ee ita es ees eee sie eee 2 42 2 2 14 To Set Up the Display A rea of a SpectrUM ccecesessesesseessttesersteessenes 2 44 Fae a C BOR eer ote er eee Pe ere ene ene ERE an een eer ee etree eae 2 46 A vate tee eee ee ee 2 48 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING oma ae 2 1 1DPROCESSOR WINDOW In one dimensional NMR data processing when data is read the 1D Processor window opens Data processing is performed on this window Title bar Menu bar Tool bar tool button 44 aabe 1D Processor single pulse 1 jdf File Options PreTransform Window Transform PostTransfgrm Display Preferences 2 sexp 0 2 Hz 0 0 s 3 trapezoid 0 80 Input data Pca le 80
169. ing and stopping points which are specified using the mouse E To set the current integration l Click on the f Select integrals button in the Integral mode of the cursor tool 2 Move the mouse pointer onto the integration curve set to current integration and click the mouse The color of the selected integration changes to yellow p B o Emera E el Gain _ FALSE PARET a El E E _ d rE E i EE i Anni 0 20 40 60 80 100 120 140 16 0 WE To setan integral criterion value 1 Set the integration whose criterion value you want to specify to the current integration referring to E setting current integration 2 Press the button in the cursor tool then click on Normalize N in the pull down menu displayed The integration value of the integration selected in step 1 is set to the criterion value and the other integration values also change relatively according to the criterion value When you have changed the criterion value perform steps 3 and 4 3 Select Options Show Options from the menu bar Place a check mark to Options Show Options in the 1D Processor The following input box appears in the FID display area Min Separation nih Integral Normal KIN T A Stop Criterion value input box 2 34 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING C 4 Seta criterion value for the criterion value input box using the key board The integration value changes
170. ion the number of points of the slice data to be processed into the Y axis slice position parameter input box 444 faabe nD Processor cpse_manual 1 jdf File PreTransform Window Transform PostTransform Display Preferences o A f ri r 1 transpose a ml E i Aeris Slice position BNE ironi __ p Poin l 7 Hele Aion p pois 4 input box iia ifpne pJ Points 4 oi Ploms ally EJU hleo la 25 3 A F 3 Click on the ja 1D Slice button The slice data taken at the position specified in step 2 is displayed in the 1D Proc essor window 4 aabe 1D Processor single_pulse 252 jdf o x a eee SSCIGIOE Ee pee Bisleisisiwlalalalalclals j i ft ie Hia TRUE 6 phase 48 0 50 200 0 0 200 0 abundance 8 display phase E 0 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 1 0 1 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 2 0 21 X seconds 1H 4 us EA __ Bie Er E 3 10 90 d X parts per Million 1H J i f anis r s 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 2 4 Perform data processing in the same way as ordinary 1D data processing 4S f you want to save processed data after data processing is complete save it in a file with a different name 4 8 NM ECA ECX USP 3 ADDITION AND SUBTRACTION OF DATA This chapter describes addition and subtraction of
171. ion in analysis of protein Performs curve fitting using a Lorentzian Performs curve fitting using a Gaussian 10 13 10 DISPLAY FUNCTIONS OF PROCESSING DATA ltem Fit Mixed X Center of M ass W R ecompute Statistics R E Pick Mode Item Pick position Copy position to buffer Copy position of nearest peak to buffer Set datadex slice point Spear datadexed file Copy relative to center of ruler Pick lower C ontour Bound Pick Upper C ontour Bound Pick Selected Contour Threshold E Integral Mode 10 14 Item Create integral Delete integral Change slope of integral Adjust integral Split integral into two Gain integrals in Y Change offset of integrals Adjust peak threshold Adjust noise threshold Adjust baseplain threshold Select integrals i Explanation Performs curve fitting with a function that combine Lorentzian and Gaussian Displays the peak center using an integration value and peak position R ecalculates statistics which are set automatically Explanation Reads peak position Copies the read peak positions Copies the position of the nearest peak from the specified position Sets slice spot for the extraction slice data to datadex Displays peak position on the datadex R eads the distance between the selected peak and center of the spectrum and places it in the paste buffer in the Delta C onsole window Sets the lowest level of contour map using
172. is not displayed after display phase processing click on the Process button to complete the process 2 Setup the reference position of the phase a Select Phase mode from the cursor tool in the processing data display area b Click on the Adjust the Phase PP value button in Phase mode C Click on the peak position peak used for PO correction of maximum intensity in the processing data display area NM ECA ECX U SP 3 2 15 2 1D NMR DATA PROCESSING 3 Correct the zero order phase parameter P 0 a Click on the Pal Adjust the Phase PO value button in Phase mode of the cursor tool in the processing data display area b Adjust the phase in the peak position of maximum intensity by moving the cursor to the right and left while holding down the left mouse button after moving the cursor to the processing data display area 4 Correct the first order phase parameter P 1 a Click on the Fil Adjust the Phase P1 value button in the Phase mode of the cursor tool in the processing data display area b Adjust the phase by moving the cursor to the right and left while holding down the left mouse button after moving the cursor in the processing data display area 5 Verify the phase In the case where the phase is not correct repeat steps 3 to 4 again 6 Click on the Apply button The values of phase processing and the display phase calibration parameter PO P1 and PP are added to the process list 7 Click on the Process button
173. is performed The IBase Correct window closes and the spectrum corrected baseline is dis played on the processing data display area of the 1D Processor window NM ECA ECX U SP 3 2 19 2 1D NMR DATA PROCESSING E Other function in the IBase Correct window Check the calculated baseline Click on the Show Curve button The processing data display area is divided into two blocks The calculated baseline iS displayed in the upper row Click on the Show Curve button again to return to the original display Calculated baseline iiol to aabe iBase_ Correct single_pulse 4 jdf Li Hiii i ci H thousandths 0 10 2 0 12 0 110100 90 80 70 60 50 40 30 20 10 A parts per Million Use Cursors To Set Anchor Points In Spectrum Below 120 110 100 90 80 70 60 50 40 30 20 10 10 20 i ie ae 1H To Delete the arbitrary base points 1 Click on the Delete cursor button in the Cursor mode of the cursor tool 2 Move the mouse pointer to the base point marker you want to delete and Click The base point marker is deleted To Delete all base points Click on the Reset button All base point markers are deleted To Move a base point 1 Click on the x Move cursor button in Cursor mode of the cursor tool 2 Move the mouse pointer to the marker of the base point to move press and hold down the mouse button 3 Drag a base point marker to a position to whic
174. ist 2 Click on the Delete button The selected process is deleted E In the nD Processor window This deletion method is explained using the process list of 2D NMR data as an example 1 Click on the X or Y button to select the axis which deletes the process X When adding the process to the X axis direct observation axis Y When adding the process to the Y axis indirect observation axis Select the axis using either set of buttons 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose 2 Select the process to delete in the process list 3 Click on the Delete button The selected process is deleted 1 36 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 1 4 3f Deleting all processes This section explains how to delete all processes in the process list E In the 1D Processor window Click on the Clear button AII processes other than display phase are deleted E In the nD Processor window This all deletion method is explained using the process list of two dimensional NMR data as an example 1 Click on the X or Y button to select the axis that deletes the process X When adding the process to the X axis direct observation axis Y When adding the process to the Y axis indirect observation axis Select the axis using either se of buttons 7 symmetrize Cosy 24 8 transpose aif i Ji JM il je WV EEL 2 Click on the Cl
175. ist is performed The position of Position becomes the Reference value z 1 single pulse 23 BE O w single pulse 2 UOLVMUIE l JL JD Lo Reference O ppm Fes VE ay E E ll __ e forey am Dha pice bald Iai Leia bah bahia 0 9 0 7 0 5 0 3 X parts per Million 1H NM ECA ECX U SP 3 2 23 2 1D NMR DATA PROCESSING 2 2 8b To Set the reference using the reference tool l Select Analysis Reference in the Delta Console window or select options Reference in the 1D Processor window The reference tool starts then the Enter Reference Values window opens Fig 2 2 Enter Reference Values window 2 Enter the reference value of the X axis into the X input box 3 Select the E Paste reference button in the Reference mode of the cursor tool and click on the position that performs the reference setting in the spectrum A new reference value is set in the clicked position and the axis is changed In the Reference mode of the cursor tool the value of the reference can be read from the data se The reference value can also be zero Button name Function Paste reference Pasts a reference value to the spectrum Copies a reference value from the spectrum and displays the Grab position for reference value on the numerical box of the Enter Reference Values window Key command display This is used when making the reference value to zero 2 24 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING
176. just noise threshold button in Peak mode of the cursor tool b Move the mouse pointer to the processing data display area press and hold down the mouse button The noise threshold level marker moves to the position at which the mouse was pressed C Move the mouse pointer to a suitable position while holding down the mouse button and release the mouse button The noise threshold level marker moves to the position at which the mouse was released 4 To set up the base plain level a Click on the Jil Adjust base plane threshold button in Peak mode of the cursor tool b Move the mouse pointer to the processing data display area press and hold down the mouse button The base plain level marker moves to the position at which the mouse was pressed C Move the mouse pointer to the baseline of the spectrum while holding down the mouse button and release the mouse button The base plain level marker moves to the position at which the mouse was released In connection with moving a base plain level marker the peak and noise threshold level marker also move 5 Click on the B Auto Peak Pick p button KID Processor sinale wulse gdt Fie Opdorn PreTeamione Wodi Trorform Post acd ed a ea a Eee Bel a ECT ees Prenat E nhi rar ETT aha A Veep so 2 1 S a a d anll 1 n JIe 1 TRUE TRUE HLI SIE ha I2 ha hA MA a aT nA 0J ed 11 12 a 14 151517 NM ECA ECX U SP 3 2 27 2 1
177. late Moreover in relaxation time measurement or diffusion measurement data processing data analysis is performed using the Curve Analysis T ool Two methods of array measurement data processing follow e Processing all measurement data sets from the first to the nth together under the same conditions NM ECA ECX U SP 3 4 1 4 ARRAY DATA PROCESSING 4 2 PROCESSING METHOD FOR ARRAY MEASUREMENT DATA 4 2 1 Processing as a Single Data File 4 2 la When process conditions are saved in the processing list 1 Load the desired processing list in the nD Processor window K nD Processor sinale pulse 12 idf 0 File PreTransform Window Transform PostTransform Display Preferences K TENI T transpose _ 2 sexp 0 2 Hz 0 0 s 3 trapezoid3 0 80 100 2 Click on the LE Process File And Put In Data Slate button After performing data processing specified by the process list for the first to the nth measurement data sets the Data Slate window appears 3 Select Expansion Linearize from the menu bar in the Data Slate window One dimensional data is displayed It is used when specified signal intensity is observed a 90 pulse and decoupling map r aabe Data Slate single _pulse 293 jdf File Options View Project Slicing Expansion Tools Analysis PIPE emsa ol IF a Overlays i a f Set Step Interval Set Dimension 5 Z 2 Z z pm 5 6 455 54 53 52 51 50 49 4 amp
178. lice data NM ECA ECX USP 3 1 FUNDAMENTALS OF DELTA ae one ae 1 2 7 Curve Analysis Tool The Curve Analysis Tool is the tool for performing data processing of relaxation time measurement data and diffusion data NM ECA ECX U SP 3 Title bar Menu bar Tool bar tool button 4 aabe Curve Analysis gibberellic acid tl analysis 2 jdf OE File Options falslalealols ep a rs ra al al 12 0 110 100 90 80 70 60 50 40 30 20 1 0 i 10 20 l i an ao we SN so o ait 22 W cot Sin S E X parts per Million 1H Doned Weighted Linear Inv Recovery b PeakHeignt 200 0 200 0 600 10 20 30 40 50 60 7 0 8 0 9 0 10 0 11 0 120 130 14 0 X seconds 1 FUNDAMENTALS OF DELTA 5 1 3 CHANGING A DISPLAY This section explains how to expand or transfer a spectrum 1 3 1 Cursor Tool Using a mouse pointer the cursor tool changes the function for data processing such as expansion transfer peak detection and integration of a spectrum E Cursor tool display Move the mouse pointer to the processing data display range The cursor tool appears on the top right in the processing data display range A A aabe 1D Processor single_pulse 1 jdf iso x ale ga seo oseels Jor z aee oar 200 0 100 0 400 0 2 con 02Hz 0 015 3 trapezoids 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 0 7 08 09 10 11 12131415 16 L7 a y j
179. m returns to the display in the preceding state 4S This operation is the same as pressing the BackSpace key on the keyboard To Optimize the maximum peak displayed using the Scale Y End key command 1 Move the mouse pointer to the E button 2 Press and hold down the left mouse button The key command appears 3 Move the mouse pointer to the Scale Y End and release the mouse button The maximum peak of the spectrum range currently displayed is expanded or reduced in the vertical direction so that it may fit in the processing data display range 48 This operation is the same as that performed by pressing the key on the keyboard NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 1 3 4 Mode Buttons This section explains the function of each mode in button of the cursor tool E Zoom mode This mode performs an expansion reduction and transfer of a spectrum Button Button name Explanation Performs expansion of the spectrum in the vertical al Zoom data horizontal or both direction Performs transfer of spectrum in the vertical or horizontal E Pan data direction HE Performs expansion and reduction of the spectrum in the expanehdate vertical or horizontal direction EJ Performs expansion and reduction of a spectrum in the vertical direction Apply Y gain Performs expansion and reduction of all spectra that have Apply Y gain to all slots overlapped in the vertical direction in the Data
180. me Explanation This button is used when the default function of a macro button is changed or an item assigned to a process list Click Define Define on the macro button after clicking on the Define button first OO W hen the Define M acro window opens select the icon to define NM ECA ECX U SP 3 Eliminates the zero frequency noise produced by any shift in Eee the balance of the AD converter Applies a Hamming window function to FID data Another Window Functi l i Daa window function can also be assigned to this button Performs fast Fourier transformation FFT The time FFT Fast Fourier domain data is transformed to the frequency domain data Transform Functions of Hilbert IFFT MaxEnt and Transpose can also be assigned to this button Performs phase correction The function of M achinePhase can also be assigned to this button Abs Calculates the absolute value of the data Performs baseline correction for the frequency domain Base Correct Spectrum Functions like Base Correct IBase Correct and DC Correct can also be assigned to this button PPM Change the unit of the data axis to ppm This can replaced by the Hertz or Auto Reference function wE lat ie ee Performs the peak picking This can also be replaced by the functions Integrate Apply integral or Print peak list ad Peak Pick Integrate E k Plot Spectrum Prints a spectrum and its parameters The process of DC Balance Singl
181. measurement data FID and processed data The File Math window is used for addition and subtraction of data Se A Ee IUD wane A 5 2 ADDITION AND SUBTRACTION OF MEASUREMENT DATA FID 5 2 5 3 ADDITION AND SUBTRACTION OF PROCESSED DATA ues NM ECA ECX U SP 3 5 ADDITION AND SUBTRACTION OF DATA oe ae 5 1 FILE MATH WINDOW Select Tools Math File Math from the Delta Console window The File M ath window opens Sa _Funetion1 o A B Op Function r B u _ Op Destination New Fig 5 1 FileM ath window NM ECA ECX U SP 3 5 1 5 ADDITION AND SUBTRACTION OF DATA 5 2 ADDITION AND SUBTRACTION OF MEASUREMENT DATA FID The simple addition of measurement data FID is used for example to enhance the signal to noise ratio for more than one data set which are measured under the same measurement conditions f the measurement temperatures are different because of long time intervals between measurements or the sample concentrations are different because of quantities of solvents the peak positions might be observed to be different between the data sets In such a case the peak becomes broad or multiple when measurement data FID are added so that the S N ratio is not enhanced E To perform only addition of measurement data FID 1 Open the File Math window 2 Display two measurement data sets FID for addition in the different geometries K Data Slate sinale pulse 9 idf
182. mensional NMR follows 1 Click on the X or Y button to select the axis in which a process will be changed X When adding the process to the X axis direct observation axis Y When adding the process to the Y axis indirect observation axis Select the axis using either set of buttons ansform Window Ysansform PostTransform Display Preferences ip wl eal tol malo 1 2 Select the process which in the process list whose parameter you wish to change The parameter used in the selected process and its value are displayed on the parameter display box under process list display area 4 aabe nD Processor cosy 1 jdf x a gag aeaa a f 2 fft 1 TRUE TRUE i 2 sinbell_auto 3 fft 1 TRUE TRUE 4 transpose Parameter display box of the X axis Parameter Check box of display box of the X axis the Y axis 3 Change parameter value in the parameter display box or the check box NMECA ECX USP 3 1 39 1 FUNDAMENTALS OF DELTA i 1 4 4 Reading in a Process List To read the process list there are two methods e Reading a process list file from hard disk e Reading a process list from another window displayed on the screen 1 4 4a Reading the process list file from a disk l Click on the Load List From Disk button in the 1D Processor window ga aabe 1D Processor single_pulse 1 jdf Aok sig aja amaa NF ISIE 1 de_balance 0 FALSE E3
183. mouse button The vertical cursor appears 4 Move the mouse pointer to an expansion end position and release the mouse button X seconds 1H SE J Gaff Zoom 0 10 20 30 40 5 0 60 7 0 80 9 0 10 0 11 0 abundance 12 0 11 0 10 0 90 0 70 60 50 40 30 20 10 Of 1 0 2 0 X parts per Million 1 oom data The cursor range will be expanded in the horizontal direction E Expansion of a spectrum in the both vertical and horizontal direction 1 Click on the button with the left mouse button 2 Move the mouse pointer to the expansion start position in the processing data display range 3 Press and hold down the left mouse button The rectangular cursor appears 4 Move the mouse pointer to an expansion end position as it is and release the mouse button Xx seconds 1H 0 10 20 30 40 5 0 6 0 7 0 8 0 9 0 10 0110 120110 100 90 80 70 60 50 40 30 20 10 O 10 20 X parts per Million 1H Zoom data The cursor range will be expanded in both the vertical and horizontal directions 1 22 NMECA ECX USP 3 1 FUNDAMENTALS OF DELTA 1 3 56 Moving a spectrum How to move a spectrum is explained using the Pan data mode E Moving a spectrum in the vertical direction 1 Click on the E button using the left mouse button 2 Move the mouse pointer onto the Y ruler It does not operate in the processing data display range 3 Press and hold down the left mouse button The expansion
184. n and then drag it using the mouse NM ECA ECX U SP 3 CONTENTS 1 FUNDAMENTALS OF DELTA LIL DELTA OL RFTUPFAND EX wince eee ee 1 1 1 2 MAIN DATA PROCESSING WINDOW n sesessssrserrerrerrerrerrerrerrrerrenrn 1 3 kd OPO E pepin EEE 1 3 be Ua 0 eee eee A 1 4 Leo OE Pr careers EA EATE 1 5 Lae 20 ONE aR 1 6 LES ee detect ienere ee eee ee ies een 1 7 G Bt E 1 8 ker SUNEAN T Oaa 1 9 LS CHANGING A DISPLAY sccsdsinvensiniviviscsisvemiacniersievesetscuisiarsistensaitenns 1 10 Ea Sgt O a RAA 1 10 1 3 2 Changing M odes and Selecting M ode B UttonS sses 1 12 13 3 KeyCommana Display BURON ssiiririssiscaiiiviiiiiinianiiiivinnann 1 14 L34 Mote PUTOS oirinn 1 15 1 3 5 How to Use the Cursor Tool ssssssssssssssssrserrsnrsnrrsnrnrrsnrnnrrsrserrseas 1 21 1 3 5a Expanding a SpectrUM sssssesrsesrssnrrenrrssnrrnnrnsnnrenrrennrnnnrnnrrnerno 1 21 Eoo Pi a AN 1 23 1 3 5c Expansion and reduction Of a Spectrum cccccesesesesesteeeeeees 1 25 LoG Mee O aia 1 27 Boe VRE Pe ee ARAA 1 28 DeL A E eset cierto aetna 1 28 1 4 2 Process List COMPOSITION cccsccessstescssesssstessssressssstessssneesssenes 1 30 khaa Fe sincere enw 1 30 LAL POC CO DUTO as desiree etna cunerceen 1 31 1 4 3 Creating and Editing a Process LISt cccccessssesessessssseeseseesseenes 1 32 14 20 AGI TG NE inicio 1 32 1 4 30 ee rien 1 33 1 4 3 Replacing the PrOCesS c csescscssesssescssresssressstesseressesresssaes 1 34 Laad Proving he oe euna 1 35 1 4 3e Dele
185. n be changed by Zoom mode M oves the PIP box created in Create PIP and changes its size Deletes the PIP boxes key commands Explanation Arranges the PIP boxes Explanation Adjusts the display phase parameter PP Corrects the zero order phase parameter P0 Corrects the first order phase parameter P1 Reads a peak position NM ECA ECX USP 3 E Phase ltem Reset Phase PO and P1 R Reset Phase PO 0 Reset Phase P1 I R eset Phase PP P Autophase 1D A Apply Phase E nter Apply Phase to Entire File C tl E nter E Recenter While the cursor tool is on the display these are in the a ltem Recenter R Recenter Def D Recenter All A E Molecule Mode ltem Create M olecule window M ove R esize M olecule window Select M olecule window Delete M olecules window Select Atom Select more peaks Unselect peaks E Molecules While the cursor tool is on the display these items are in the 1 ltem Attach to X X Unattach to X Sh X Unselect Attached Atoms NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA Z Explanation Resets the zero order phase PO and first order phase P1 parameter value Resets the PO parameter value Resets the P1 parameter value Resets the position of display phase parameter PP Performs automatic phase correction A dds the display phase correction parameter value to the process list A dds the displ
186. n with specified P1 P2 and P3 Applies trapezoidal window function with specified P2 P3 and P4 9 3 9 HOW TO USE PROCESSING FUNCTIONS s 9 3 TRANSFORM Item DOSY FFT Hilbert IFFT Maximum Entropy NMR Pipe SHEAR T ranspose 9 4 Explanation Processing algorism of DOSY measurement data CONTIN Continuous type inverse Laplace transformation This is suitable for the data of a system with a continuous molecular weight L M arquardt Nonlinear curve fitting This is suitable for the data with few overlaps of a peak MCR M ultivariate Curve Resolve method This feature is that setting parameters for a calculation beforehand is few MCR CONTIN Combination of the MCR and CONTIN MCR LM Combination of the MCR and L M arquardt method MCR SPLMOD Combination of the MCR and SPLM OD method SPLMOD Separation type inverse Laplace transformation This is Suitable for the data with which the different component peaks overlapped Fourier transforms Scale Sets multiplier for the first data point of FID Clip For the measured data after digital filtering itis usually setto TRUE Incaseof TRUE the number of data points is reduced after Fourier transformation Hilbert transforms Creates an imaginary data set from a real frequency domain data set Inverse Fourier transforms Creates Frequency domain data from time domain data using Maximum Entropy method Specify Times Normal values a
187. name list displayed Data information is not displayed on the data display box 5 Click on the Ok button After performing automatic data import the 1D Processor window opens 4S Since there is no information in the process list automatic setting of the process list cannot be performed 1 62 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA a oe ae 1 6 3 Exporting Data Exporting data can be automatically performed at the time of saving data Here an example which exports and saves 1D NMR data to Alice will be shown 1 Select File Save As in the menu bar of the 1D Processor window faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences oe aola 2 alia hereon PAEA jeca J ie n DE 2 sexp 02Hz 0 0 s 3 trapezoid O 80 4 zerofill 1 5 fft 1 TRUE TRUE fyi Change Working Filename Open List Print List Save List Close ES C CO gt EA H PP s0 sont 0 10 20 3 0 4 0 5 0 6 0 7 0 8 0 9 0 12 0 11 0 100 90 80 70 6 0 5 0 40 30 20 10 y X parts per Million 1H 1 0 2 0 The Save Data File window opens toil faabe save Data File Path jusr peoplevaaheifiles data io Format za Delta d Filter Coo File name input box Fig 1 18 Save Data File Window 2 Select J EOL Alice in the Format list 3 Sel
188. nan 1 43 L146 Executing aFrocess Lisbonin 1 44 La READING AND SAVING DA hunnens 1 46 EL Ko AAA 1 46 Boe R O a ERA aa 1 55 LO NMR DAR CONVERSION corii 1 61 LOL Supporned Daa Fomio seansos 1 61 1 6 2 Importing Data sssssssssssssnssnnrasnnrasnnnnnnnnnnnnunnnnannnnannnnannnnnannnnnnnnnnnnnat 1 62 LoS TEONE A A A 1 63 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA 1 1 DELTA START UP AND EXIT This section explains how to start up and exit Delta c Refer to the Handling of Hardware M anual and the workstation manual starting and stopping a spectrometer and a data system E Starting up the Delta program Double click on the a Delta icon The Delta program will start and the Delta C onsole window opens H A faabe Delta File Processors Viewers Tools Analysis Acquisition Delta NMR Processing and Control Software Copyright 1990 2003 by JEGL USA Inc Yersion 4 3 Beta 09 15 03 17 23 Linux 21 CFR part 11 technical features are enabled Fig 1 1 Delta Console Window NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA i i E Exiting Delta To exit Delta after measurement and processing are finished 1 Select File Quit in the Delta Console window M ove the mouse pointer to File in the menu bar of the Delta C onsole window and press the left mouse button a pull down menu appears Next move the mouse pointer to Quit in the pull down menu while holding down the mouse button and release the left mouse
189. ncels the selected measuring range Cancels the selected measuring range While the cursor tool is in the display these items are in the Item Unselect U Delete Selected D Delete All R Display All D NM ECA ECX U SP 3 Explanation Releases the selected measuring range Deletes the selected measuring range Deletes all measuring range Displays the measuring range and all information 10 37 INDEX 7 1D gata protessilig re 2 6 1D PrOCESSOI iiisiiiiisnmeiiienreiieman 1 3 1D Processor window ccccccccccs 2 1 2 2D data processing sessie 3 6 2D V VOWED n 1 6 3 3D CE nn 1 8 D ENG na escent 1 7 3D Viewer WINdOW c cccecceceeseeeeees 8 1 A A CLIVE domain cecceccccceeeeeeeeeeeseeeneees 3 4 Adding the process siseses 1 32 Addition and subtraction of measurement data FID wu 5 2 Addition and subtraction of processed data 5 4 Additional display of processed data 6 3 Adjusting the threshold and base See EE 3 28 Adjustment of Contour Line Display Level 3 15 PO TAUON coretinsaxrceinsiriceias 10 15 10 35 Annotation MOde assecc 1 18 Annotation Mode 10 15 10 34 A ppending a 1D NMR spectrum 3 21 Apply button scaestiticcssnrsonenarcns 3 16 Array measurement data processing 4 1 Auto Reference command 2 25 A utomatic baseline correction 2 17 Automatic Integration escenes 2 33 Automatic peak detection 2 26 Automatic phase correction 2
190. nd Noise values Transforms NMR Pipe format data and prints out to specified file Performs SHEARING processing for the 2D data measured by MQ MAS method Transposes matrix data This cannot be applied for 1D data NM ECA ECX USP 3 ltem Abs Baseline C orrection Clip DC Correct Invoke M ath Phase R eference Deconvolution Ridge Scale Smooth Sub Set NM ECA ECX U SP 3 9 HOW TO USE PROCESSING FUNCTIONS 9 4 POST TRANSFORM Explanation Transforms data to absolute value data Base C orrect Division n Width Corrects base line rolling automatically Select from None Water or Cosy as the processing type Number of data points to process Base C orrect Interactive Correct B ase line manually Refer to the section 2 2 6 of User s manual Processing Reduces sampling points Usually itis applied to digitally filtered data Adjusts DC offset level Starts a Percival program Log R eal R eal F ormat Reorder Reverse Apply Phase Automatic Phase M achine Phase Digital Filter Phase Phase E xclude Performs base 10 logarithm common logarithm Only the real part of the data Creates a file of only the real part of the data Changes the dimension of the file T ransposes data points symmetrically to center point Applies PO P1 and PP which are set to numerical values to actual data file Corrects phase by PO and
191. nd hold down the left mouse button in the threshold and base level setting area 8 Move the mouse pointer to the position to which you want to set the threshold level while holding down the mouse button and release the mouse button The threshold level changes After this operation perform the peak pick As a result if you need to adjust the noise level carry out the following procedure 9 Move the mouse pointer to the threshold and base level setting area in the Level Tool window press and hold down the middle mouse button 10 Move the mouse pointer to the position to which you want to set the base level while holding down the mouse button release the mouse button The base level changes After this operation perform peak pick again 3 28 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING 3 2 9 To Display the peak pick results in the Spread Sheet window 1 Click on the Spread Sheet button in the Delta Console window The Spread Sheet window opens 2 Click on the Finger Data in Geometry button in the Spread Sheet window T he mouse pointer changes to the finger shape 3 Move the mouse pointer onto the displayed 2D NMR data and click on it The detailed result of the peak pick is displayed amp For information about the Spread Sheet window refer to Chapter 7 How to use the Spread sheet NMECA ECX USP 3 3 29 3 2DNMR DATA PROCESSING ae one ae 3 2 10 Data Processing of Phase Sensitive 2D Data In the cas
192. o o A os 12806k 1 298k 9 035 1285 a 0327 6155k 369 266 9035 1 285 Aa 023 3689k 179 756 9035 1 285 soa of A f 018 27k 684 719 9035 1285 O a e vi ji E Fig 2 17 Spread sheet after deconvolution E To fix a peak position and perform deconvolution 1 Display the Spread Sheet 2 Right click on the fixed peak and place a check mark to Hold K Spread Sheet Edit Cell sss OO O sss OO O ala joja j x xroa cass noma integra intensity Siope oftset_ Git ooo oo oo To Too fef Oo pet at ra ata N A Sere ee ee E ee eel s75 oo A 94 136m _1 806k 420120 3 035 1 285 sea o A 87 798m __1 684K 401 359 3 035 1 285 rta a er 251 937 ans 288 J Select Row PPS o147 2 815k 235327 3 035 1285 anpa Oan sark sn 9035 a205 Select All A 0 668 12 806k 1 298K 9 035 1285 Deselect Al D 0321 6155k 369 266 93035 1 285 Reverse Select R 0203 3569k 179 756 3035 1285 e e ERETTA peonio ai En eE gibbere amg A EN A ea es A 3 Perform deconvolution The result of the deconvolution which fixed the peak position is displayed E For adding a peak 1 Click on the E Create peak button in the Peak mode of the cursor tool 2 Left click on the target peak 2 50 NM ECA ECX U SP 3 2D NMR DATA PROCESSING a A Pe Ee cece EENEN ere 3 1 3 1 1 Composition o
193. o o 40 20 _ Resize Annotation Fig 2 7 Pressing the right mouse button The change will be displayed 5 Move the cursor to select a new font 20 40 60 80 10 0 120 14 0 16 0 0 rT lel lel e Annotation G Cinnamic Acid cis 12 0 11 0 10 0 9 0 X parts per Million F Levet Tool Y Options i logarithm Base b Display Units i Color of Selected Object p Font of Selected Text D Size of Selected Text D Attribute of Selected Text i gt Outline of Selected Text p Rotation of Selected Text gt W Spectrum i F Phase Space 2 Draw Components b Save Current View V Restore Saved View Sh V Courier Heivetica New Century Schootbook 1 Times 10 0 1 1 1 0 2 0 Resize Annotation e _JFALSE Jag LA ee uzi Amun Fig 2 8 Font of Selected T ext is selected NM ECA ECX U SP 3 i 2 1D NMR DATA PROCESSING ITT e ele Annotation a homer a CH3 Cinnamic Acid cis 3 Hexenyl Ester CH20 A BA ae a a aromatic w b A aml cal iv oO t N 0 EEE 12 0110 100 90 80 70 60 50 40 30 20 10 0 10 20 X parts per Million 1H Move Resize Annotation Fig 2 9 The font is changed The font will be changed In addition select other comments to perform changes as in color to shown below Change in the direction Change outline of charact
194. of the data selected by Selectl Axis of the data selected by Select2 For example to expand the horizontal and vertical axes of both the 1D data sets to the same size check the Select2 X axis button corresponding to the Select1 X axis and check the Select2 Y axis button corresponding to the Selectl Y axis as shown in the above figure Reference You can make a connection between a 1D data geometry and a 2D data geometry 8 Click on the Connect button The color of the Select1 and Select2 buttons changes and the two geometries are connected 9 Expand the Selectl data or the Select2 data The axes selected in Step 7 of the Selectl and Select2 data sets are expanded in the same ranges 10 Click on the Close button The Connection Tool window closes NMECA ECX USP 3 6 9 6 DATA SLATE i i E Disconnecting two connected geometries 1 Select Tools Connection Tool in the Data Slate window The Connection Tool window opens 2 Click on the Select1button The mouse pointer changes to the shape of a finger 3 Move the mouse pointer to one of the geometries which you want to disconnect and click on it A file name is displayed on the Select1 button 4 Click on the Select2 button The mouse pointer changes to the shape of a finger 5 Move the mouse pointer to the other geometry you want to disconnect and click on it A filename is displayed on the Select2 button 6 Click on the Disconnect button The file name
195. or window faabe nD Processor cosy 1 jdf 2 sinbell_auto 3 fft 1 TRUE TRUE 4 ppm 5 abs Single Exponential 6 thresh 1 1 Single Exponential Automatic Sinebell Automatic Sinebell Sinebell order 2 Traf Traf Modified Trapezoid Trapezoid3 The window functions are added to the process list In a window function some arguments are attached to the process These argu ments are displayed in the parameter input box 3 Enter a parameter to the input box NM ECA ECX U SP 3 3 7 3 2DNMR DATA PROCESSING 3 2 26 Changing the parameters of a window function 1 2 3 4 oF 6 3 8 Select the domain that changes the parameters in the nD Processor window Select the window function in the process list The window function is highlighted An input box is displayed under the process list display area A faabe nD Processor cosy 1 jdf File PreTransform Window Transform PostTransform Display Preferences 5 ws a JQ ESES 3 SP Ae KCEE 5 E g 2 E _ lt j ELH Change the numerical value of the parameter of the displayed window function using the keyboard Click on the al Toggle between processing list view and geometry view button Re processing of the process list is performed and the result is displayed Verify the change for a spectrum Decide on the optimum parameter value while repeating steps 3 to 5
196. orming the data processing of a process list the 2D PutInaDataViewer Viewer window appears NM ECA ECX U SP 3 1 45 1 FUNDAMENTALS OF DELTA 15 READING AND SAVING DATA This section explains how to read and save the data 1 5 1 Reading Data The data can be read in the following tool e Data Processor e Data Slate e Data Viewer 1 5 la Reading data to a Data Processor 1 Click on the Data Processor button in the Delta Console window 2 4 aabe Delta le Pesos ewes Tob Analysis Amis GREED Jz afal Delta NMR Processing and Control Software Copyright 1990 2003 by JEOQL USA Inc Yersion 4 3 Beta 01 02 04 21 11 Linux 21 CFR part 11 technical features are enabled ol faabe Open Data for Processing Path usr people aaherfiles data Format JEOL Delta vil Filter sn Directory hneach display box 5 F single pulse single pulse dec ia ii File list box Data information display box Fig 1 12 Open Data for Processing window 1 46 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA C 2 If you specify the file name in the file list box and a version in the version display box information will be displayed on the data display box then verify the contents of a file to read Time domain frequency domain unit s Time domain data FID data Hz ppm Frequency domain data Fourier transformed data Data array 1D 2D 3D Data points R Ranged
197. ow 2 2 10b Manual integration This method is also the same as the method for adding or deleting integration after automatic integration E To add the integration curve 1 Select Integral mode from the additional cursor tool in the data processing display area 2 Click on the fj Create integral button 3 Move the pointer to the X Ruler area at the left of the integration range where you want to add an integration curve press and hold down the mouse button The vertical cursor appears en _JFALSE ORBEA OR OM SOO integra 0 Ba e mA H 1 25 25 OF Of Ti 13s 25 T7 abundance 5 8 5 7 5 6 5 5 5 4 5 3 5 2 5 1 5 0 X parts per Million 1H BENE 4 Move the cursor to the right of the integration range in the X Ruler area while holding down the mouse button and release the mouse button An integration curve is added 5 Repeat the operation of steps 3 4 to add the required integration NMECA ECX USP 3 2 33 2 1D NMR DATA PROCESSING o GEE Reference The difference of the base point level according to the specified different integration range W hen the integration range is specified in the X Ruler area by the method described above the level of an integration base point is set to the point strength position of a spectrum When the integration range is specified within the processing data display area the integration base point level is set the position of the start
198. ow function in the process list Qi A aabe nD Processor cosy 1 jdf 2 sinbell auto 3 fft 1 TRUE TRUE c a o 9 a a a a a sy Ti The window function is highlighted 3 Click on the _ amp Insert button 4 Select the target window function from the Window menus of the menu bar The selected window function is added to the preceding line above the selected line 5 Click on the al Toggle between processing list view and geometry view button Re processing by the process list is performed and the result is displayed Change the parameter value of the selected window function if necessary 3 10 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING 3 2 2e Verifying the window function in one dimensional slice data This is the method for checking the set window function using one dimensional slice data a 1 Click on the X or Y button for the Axes section to select an axis to display 2 Click on the arrow button of the Axes section and display a slice position parameter f 1 aabe nD Processor cosy 1 jdf x File PreTransform Window Transform PostTransform Display Preferences ed we a p ee inbell auto f 1 zerofill 4 fft 1 TRUE TRUE 2 sinbell_auto ppm 3 fft 1 TRUE TRUE transpose 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose Z a f2 s le SSCS eS SS a aa om 3 Setup the slice position parameter
199. p2 faz P3 fazi P4 foo EIRE P afg gt 5 fft 1 TRUE TRUE 6 machinephase 7 ppm ce ee fy Ee Pat EEE The dc_balance process is added to the process list NM ECA ECX U SP 3 2 7 2 1D NMR DATA PROCESSING 2 2 2 Zerofilling om ae The Zerofill function extends a data set by adding a specified number of zeros to the Original data Since the data size of every dimension consists of the nth power of 2 the specified number must be an nth power of 2 such as 1 2 4 8 and 16 If you enter a numerical value that is not an nth power of 2 the numerical value of the power of 2 larger than the entered value will be applied 1 Select PreTransform DC Balance from the menu bar in the 1D Processor window faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences Align Offset Auto NFilter fle 3 aa koos i Auto Process GO Process lhini ls fares era Be Auto Process Blip DC Balance Decimate 200 0 100 0 400 0 Diagonal Filter Digital Filter Elliptic Filter Largest Flip FTS FTS Automatic Gauss Echo Shift High Pass Inverse Chebyshev Linear Prediction Notch Filter PN to SHR SHR to PN Shi 0 10 20 3 0 40 50 6 0 7 0 80 9 0 10 0110 abundance 12 0 X parts pT l i The zerofill process will be 7 08 09
200. ppm 2 16505 ppm l h 7 udd pg896 0 X a zi E E SS m mh o 5s A N a 12 0 11 0100 90 80 70 60 50 40 30 20 10 0 1 0 2 0 0 1 90 2 A X parts per Million 1H abundance 3 20 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING Lae 3 2 7 Appending a High Resolution 1D NMR Spectrum This section explains the method for pasting 1D NMR data on the slice or projection data display area in the 2D Viewer window It is assumed that 1D NMR data for which processing such as FFT has already been completed is saved on the hard disk or displayed in the 1D Processor window 3 2 Ja To paste data from a disk 1 Click on the Open Data From Disk button 1 faabe 2D Viewer cosy 3 jdf ajes wa a alaaa project Y abund 10 0 8 0 6 0 40 20 0 2 Y parts per Million 1H 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 90 X parts per Million 1H 1 0 2 0 1 0 abundance z 2 Select Display High Res Load X Slice or Load X Projection The Open Data for Processing window opens faabe 2D Viewer cosy 3 jdf File Options View Project Slicing Expansion Tools Analysis Display fca e feujml am 3 ajalola pols CERE y 2 15797 ppm Coumn gt HighRe LoadXSlice attain Load Slice ma a i ai gt Load Projection 2 3 bae EE re mh o 5s a mN pm 12 0 11 0 10 0 90 80 7
201. process at the place specified in the process list E In the 1D Processor window l Click on the _ Insert button in the 1D Processor window to enter Insert mode 2 Select the process to be performed after the process to insert from the process list 3 Select the process to insert from the data processing button or the menu bar The process selected here is inserted before the process selected in step 2 HM in nD Processor window This method is explained using an example of process list insertion in two dimensional NMR data l Click on the _ Insert button in the nD Processor window to enter Insert mode 2 Click on the X or Y button to select the axis to which you want to add a process X When adding a process to the X axis direct observation axis Y When adding a process to the Y axis indirect observation axis Select the axis using either set of buttons 3 fft 1 TRUE TRUE 4 ppm 5 abs 6 thresh 1 1 7 symmetrize Cosy 24 8 transpose 3 Select the process performed after the process to insert from the process list 4 Select the process to insert from the data processing button or the menu bar The process selected here is inserted before the process selected in step 3 NMECA ECX USP 3 1 33 1 FUNDAMENTALS OF DELTA aT Oc an 1 4 3c Replacing the process This section explains how to replace a process specified in the process list E In the 1D Processor window 1 Click on the
202. range from 1 to 128 Performs Ellipse II R filter in the range specified by Start and Stop Itis applied to FID Eliminates the largest peak in the specified range by filtering Center Specified value for center Width Specified value for width K K factor Performs forward linear prediction Order The order of operation Creates a data file consisting of original data from which noise is artificially eliminate No Peaks Specifies a number of peaks to extract Threshold Specifies threshold E xtend Expansion ratio Performs FTS automatically Performs Gaussian window and Its shift value Width Spectrum width 9 1 9 HOW TO USE PROCESSING FUNCTIONS Item Explanation High Pass Performs high pass digital filter K K factor Inverse C hebyshev Performs Inverse Chebyshev IIR digital filter in the range specified by Start and Stop Linear Prediction Performs linear prediction Order The order of the operation Sample Number of points to sample from the file Reconstruct Number of points in the file to reconstruct Notch Filter Performs notch filtering at the point specified by Shift value K K factor PN to SHR Transforms P N type 2D data to States H aberkorn R uben type data SHR to PN Transforms States H aberkorn R uben type data to P N type data Shift Shifts data by the number of position specified values by Shift Zero fill Performs zero filling times N for the specified values by Times 9 2 NMECA ECX USP 3
203. ration curves which are set in the Integral mode Displays the integration curves Integrates the peaks which are picked up Calculates the center of the peak from the integration values and peak positions of two peaks and display it Displays the result of deconvolution Displays the spectra obtained by deconvolution Displays all results obtained by deconvolution Draws a triangle on the peaks selected in the peak picking Draws a triangle on the peaks unselected in the peak picking Displays peak position makers and chemical shift values above the peaks Displays the peak information when in any mode other than Peak mode Displays the peak information which Is set using spreadsheet Numbers the skeleton of molecular structural formula which is displayed on the geometry Numbers the selected skeleton Displays the correlation between the selected skeleton and peaks 10 7 10 DISPLAY FUNCTIONS OF PROCESSING DATA 10 8 ltem Data Display File Information Ruler Molecules Sh Alt M M olecule Border Sh Alt D M olecule Titles Sh A It T Data Alt D Data Points AIt N Center C ontour L evels Around Baseplane Statistics A It T Trace M odel Sh Alt L Trace Profile Sh Alt F E xtra Data Color solid Phase Value M aintained Step to Step Grid Alt G PIP Border Alt S Plot Border Sh Alt B Plot Transparent A It 1 Plot Zero Line Overlay Tab
204. rmed in the L evel Tool window 1 Select Select mode from the cursor tool of the process data display area in the 2D Viewer window 2 Click on the W Select geometry button in the Select mode p i TET E ree al KIT Saolort pe ot a i pi ir tl 3 Move the mouse pointer to the 2D data display area 4 Press and hold down the right mouse button The pop up menu appears F Level Tool f Options gt Logarithm Base gt Display Units gt 7 Contour 7 E Mesh 2 F Surface 3 F Stack 4 F image f F Spatial Contour f6 Draw Components b Datadex 1D gt Datadex 2D o Save Current View V Restore Saved View Sh V 5 Move the mouse pointer to Level Tool in the pop up menu while holding down the mouse button and release the mouse button The Level Tool window opens K Level Tool Contour tine level button 4 Bounds Bias Top slider Preset button Bias slider Threshold level Bottom slider Noise level i oma d tton Base level e Apply butto Fig 3 5 Level Tool window NMECA ECX USP 3 3 15 3 2DNMR DATA PROCESSING me e Button Explanation Preset button Sets the number of contour lines by selecting the 2 4 6 8 12 or 24 preset button Contour line level Specifies the contour level to display by clicking on its button to button highlight it Top slider Determines the maximum Intensity of the contour lines Bottom slider Determine
205. rovided One data from the an array measurement data is displayed in the 1D Processor window as One dimensional slice data suitable window function and phase correction values can be obtained using that data 1 Click on the X button in the nD Processor window 2 Enter the number 1 to n of the slice data points in the slice position parameter input box Select data whose phase is easy to correct and slice it f 4 aabe nD Processor cpse_manual 1 jdf x File PreTransform Window Transform PostTransform Display Preferences Sagua uaaa Al A ue oa AE mA A eoints el Slice position EN m P Poims parameter ENK input box Bll cS coma Bii Jdi gt Points o Afim 1fpnt Pl Points_ Points ENK dfin Pl Poins_ 4 a4 La La a lt gt in H z 2 I 3 Click on the 1D Slice button The slice data of the position specified in step 2 is displayed in the 1D Processor window 4 M A aabe 1D Processor single_pulse 252 jdf foil ome ane ne en ene es als aaa 242i S els 4 arees D Pres Eo oe es alejaa a lela N PIPE 4 zerofill 1 5 fft 1 TRUE TRUE 6 phase 48 0 50 200 0 200 0 8 display phase 0 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 1 0 11 1 2 1 3 1 4 1 5 16 1 7 18 19 2 0 21 q 4 us EIA H EEE Jig b bas z 10 20 ee E 70 60 50 40 30 20 10 0 10 20 ap pa 4
206. rrrserrsens 3 22 3 2 c To paste data displayed in another windoW s s s 3 23 ie Pee SeN TE 3 25 Ee TOTE cated oe a ie eh eee 3 26 32da ee Cle te ersin renane 3 27 3 2 96 Adjusting the threshold and base levels 3 28 3 2 9c To Display the peak pick results in the Spread Sheet window 3 29 3 2 10 Data Processing of Phase Sensitive 2D Data ccceeeeseseeereen 3 30 3 2 10a Phase correction DICE vininnnnivnndiniannndnaas 3 30 3 2 10b Positive and negative peak display control s src 3 36 LALL 8 gs deg 22 8 lt b 0 oriori iaa ere reer eee ne rear 3 37 4 ARRAY DATA PROCESSING 4 1 OUTLINE OF ARRAY MEASUREMENT DATA PROCESSING 4 1 4 2 PROCESSING METHOD FOR ARRAY MEASUREMENT DATA 4 2 4 2 1 Processing as a Single Data File ccssssssssssssssssssssessssresssnsenssens 4 2 4 2 1a When process conditions are saved in the processing list 4 2 4 2 16 When the processing listis NOt provided cccseesesessessssreesens 4 4 4 2 1c Displaying data in the Data Slate WINdOW n se 4 7 4 2 2 Processing Data taken from the M easurement Data Sets 0 4 8 5 ADDITION AND SUBTRACTION OF DATA Sa FRENATA RINO sipres 5 1 5 2 ADDITION AND SUBTRACTION OF MEASUREMENT DATA PID ern A EAE 5 2 5 3 ADDITION AND SUBTRACTION OF PROCESSED DATA noses 5 4 NM ECA ECX U SP 3 CONTENTS C 3 CONTENTS 6 DATA SLATE ol ee NIND I ARRENAR 6 1 6 2 DISPLAYING DATA SLATE WINDOW cccscsersssesssessressesenen 6 2 6 3 ADDITIONAL D
207. rsor Font Size Changes font size for displaying Cursor and Measure Measure Cursor mode M easure C ursor Decimal Changes the position of the decimal points for Precision displaying Cursor and M easure Color of Selected O bject Changes the color of the selected text F ont of Selected T ext Changes the font of the selected text Size of Selected T ext Changes the font size of the selected text Annotation mode Attribute of Selected Text Changes the character style of the selected text when text appears Outline of Selected T ext Changes the outline of the selected text R otation of Selected T ext Changes the direction of the selected text Peak Positions Changes the display position of the peak values AII modes Contour 1 Performs contour plot display Mesh 2 Performs mesh display Surface 3 Performs surface display 10 24 NM ECA ECX USP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA CG Item Explanation Display Stack 4 Performs stack display Image 5 Performs image display Spatial C ontour 6 Performs three dimensional display Draw Components Selects the component that you want to display Datadex 1D Sets slice display of 1D data Datadex 2D While Datadex 1D is displayed returns it to 2D data Save Current View V Saves the current displayed range Restore Saved V iew Sh V Returns to the original state NMECA ECX USP 3 10 25 10 DISPLAY FUNCTIONS OF PROCESSING DATA 10 2 3 Setting Each It
208. ruler appears 4 Move the mouse pointer up and down while holding down the mouse button Synchronized with moving an expansion ruler a spectrum may be moved up and down 4S When the spectrum is not expanded in the vertical direction the expansion ruler does not move faabe 1D Processor single_pulse 1 jdf File aia PreTransform Window Transform PostTransform P Preferences ti 1 dc_balance 0 FALSE 2 sexp 0 2 Hz 0 0 s 3 trapezoids 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 01 02 03 04 05 06 07 08 09 10 11 12 13 14 1 5 16 17 q j BEY EES YN NC Min f Gain FALSE A Ennn A H e e 8 0 7 0 6 0 5 0 4 0 X parts per Million 1H 3 0 PP 501 Anni 5 Release the mouse button The movement ends NM ECA ECX U SP 3 1 23 1 FUNDAMENTALS OF DELTA i i E Moving a spectrum in the horizontal direction 1 2 3 4 5 Click on the E button using the left mouse button Move the mouse pointer onto the X ruler It does not operate in the processing data display range Press and hold down the left mouse button The expansion ruler appears Move the mouse pointer right and left while holding down the mouse button Synchronized with moving an expansion ruler a spectrum may be moved right and left 4S When the spectrum is not expanded in the horizontal direction the expansion ruler does not move
209. s 2 37 a T A 2 38 ELA PIE PENEN PICE ecrini nsn narin EENT 2 42 2 2 14 To Set Up the Display A rea of a SpectrUM essersi 2 44 E FE A 2 46 Ar UO LUTI E aoan aunenntann 2 48 3 2D NMR DATA PROCESSING Tt Tele Pie Gea hh TINDOT merremi ninni 3 1 3 1 1 Composition of the nD Processor Window cccscesesesersresssereen 3 1 Bike AOAC sciatica estes a eae ees 3 3 eL PE iscsi epts dg ieee eee 3 4 C 2 NMECA ECX USP 3 Se FU ot A N 3 5 3a RS PROCESSING wchironneninnseiieninennie 3 6 Fad GB EC cienie ar A E Rirn 3 6 ee is A 3 7 sen Ae le i ocna 3 7 3 2 26 Changing the parameters of a window function 3 8 See Changing awindow MINION awdsinntmunninnwoienanawaun 3 9 3 2 2d Setting up two or more window FUNCTIONS errereen 3 10 3 2 2e Verifying the window function in one dimensional slice data 3 11 Ee NE A eirin 3 13 3 2 4 Adjusting Contour Line Display Level ssssrreerrerrrerrrren 3 15 Jao DPE anapeana naaa asa Nn ni 3 18 3 2 5a Whole range projection aninsinnrmatindtncinkn mann 3 18 aa P Ol e i eae en ineeeasbanaienne 3 18 ee P OO aA 3 18 3 2 6 Loading and Processing 1D Slice Dat ccesssssesssesesessrens 3 19 3 2 6a Display slice data using a processing IIS ccseesessseseeeeeens 3 19 3 2 6b To display slice data in the 2D Viewer windoW ereen 3 20 3 2 7 Appending a High Resolution 1D NMR SpectrUM scree 3 21 3 2 7a To paste data from siete eee 3 21 3 2 70 Pasting displayed data ss ssssssesnsenrrenrrenrrsnrrsnrrserrsrrrs
210. s Sh AIt O Scan To Threshold Sh Alt R Show Cursor Tool Tab All overlays A It 0 Comment Sh Alt C File Name AIt F Shadow Dimensions Alt B X Ruler Alt X Y Ruler Alt Y Explanation Displays the structure set in the molecular mode when displaying in any mode other than M olecular mode Displays a frame on the molecule Displays the title of molecule Displays data Displays the marker on each data points In 2 D data display redisplays the data based on the statistics which are set initially Displays base level noise level and threshold level of peak In linearized display of a selected peak points near the peak top are connected by a smooth curve In linearized display of a peak points near the peak top are connected by lines An appropriate color is used for the projection of 2D 3D space K eeps the phase values Displays grid lines Display the frame of the PIP box Display the frame of the Plot box The part of the main spectrum which overlaps PIP box is also printed Displays a line for the zero level In overwrite displays tab in which selects spectrum W hen you want to search a slice data set automatically using threshold level turn this on Displays cursor tool In overwriting displays file names of all spectra Displays comment Displays file name Displays the position of a slice data set by point percent or second
211. s displayed in the Spread Sheet window Refer to section 3 2 9c Displaying the peak pick result in the Spread Sheet window 3 2 9a Setting the value 1 Select Options Set Cosy Peak J Width from the menu bar in the 2D Viewer or Data Slate window The Peak C osy j Width window opens Fig 3 8 Peak Cosy j Width window 2 Enter a suitable J value in the J value input box After this operation perform peak pick using the Peak Pick and Integrate with Cosy Peak J Width button The result of the peak pick depends on the value you set NM ECA ECX U SP 3 3 27 3 2DNMR DATA PROCESSING 3 2 96 Adjusting the threshold and base levels If there are too many or too few detected peaks as a result of the peak pick you must adjust the threshold and base levels l Select the Select mode from the cursor tool bar in the 2D process data display area 2 Click on the amp Select geometry button in the Select mode 3 Move the mouse pointer to the 2D data display area 4 Select Level Tool from the right mouse button menu The Level Tool window opens 5 Move the mouse pointer to the threshold and base level setting area of the Level Tool window A S m lt j e ae Ie ae 6 Se m m m 24 Bounds Bias a TA ER ES ER A A A Threshold level Base level LOQOOQOOOQOQL ee eee ee Y Threshold and base level setting area Pa Select Statistics from the right button menu Press a
212. s on the Select1 button and Select2 button disappear and the geome tries will be disconnected 7 Click on the Close button The Connection Tool window closes E Setting two 2D data contour lines to the same level 1 Select two data connected according to the above procedure MiConnecting two geometries to expand the data to the same range 2 Select Contour from the Features menu in the Connection Tool window 3 Click on the Connection button 4 Recalculate the contour lines for one of the 2D data sets using the Apply button in the Level Tool window The same setting of the contour lines will automatically be done for both sets of the 2D data 6 10 NM ECA ECX U SP 3 6 DATA SLATE ae a 6 3 4 Display Control for Multiple Data in a Geometry E Displaying multiple data overlaid in one geometry The first data is displayed in green The data added next is displayed in yellow The next data is displayed in orange When additional multiple data sets are displayed in one geometry each data is displayed in a different color The color of the selection data display box also changes to the display color of the currently selected data K Data Slate qibberellic acid proton 2 idf File Options View rsies Slicing Expansion Tools Analysis wa a OD SJ ea O gt oJ Fle gt A single pulse 8 jdf 2 gibberellic _acid_p jdf 3 0 2 0 10 0 10 20 3 0 Thousands i i 12 0 11 0 100 90
213. s the minimum intensity of the contour lines Bias slider Determines the signal intensity between the values specified by the top slider top right and the bottom slider bottom left M oving the bias slider changes the slope of the middle curve shown in figure M oving it upward results in drawing more contour lines at lower levels of signal intensities Noise level Automatically set after data processing is complete Threshold level Automatically set after data processing is completed and used for peak picking in 2D processing Base level Zero level for signal intensity Set it to the lowest level in the L evel tool window Apply button Clicking on this button redraws the contour lines at the set levels 6 Adjust the levels of the contour lines in the Level Tool window Set the minimum intensity based on the noise level Set the number and intensity of the contour lines to be drawn between the minimum intensity and the maximum intensity in the L evel Tool window Maximum value E j F J 4S Usually few or no contour lines are set to levels below the noise level Since setting the contour level below the noise level displays the contour lines of the noise a large amount of system memory is required and the processing of the program may become slowing down 3 16 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING Adjust the levels using the following procedure Turn on the bottom contour line level button D
214. se logic to the cut amp paste function Reads new data into the 1D Processor window opened If Open File there is an already process list set up the contents are adapted immediately for the read data Reads new data into the open1D Processor window The present process list is deleted at this time Ed Open Clear Put Processed D ata Transfers the data from the open 1D Processor window to the into Data Slate Data Slate window Save Processed D ata Saves the processing data to a hard disk The file name to Disk remains the same the version number goes up al as Print Prints processed data Generate Report Prints the Spread Sheet including all peak information El A uto Peak Pick Performs automatic peak picking A uto Integrate Performs automatic integration Sj Peak Pick and Integrate Performs automatic peak picking and integration Load List fom Disk l i omre Compute and Show Calculates data statistics including the maximum and minimum values for the threshold noise baseline level of a and peak intensity lit Statistics Auto Phase Spectrum Performs automatic spectrum correction 2 2 NM ECA ECX USP 3 2 1D NMR DATA PROCESSING E Macro button The default function most often used is assigned for each button The user can change the function assigned or can also assign to a button a macro function suite to that user s needs Button Button na
215. se pointer with the mouse button pressed down onto the Open Data File button in the 2D Viewer window and release the mouse button The 1D spectrum is displayed in the area selected in Step 4 3 24 NM ECA ECX U SP 3 3 2DNMR DATA PROCESSING l ae 3 2 8 Reference Setting The reference may be set in the 2D Viewer or Data Slate window 1 Expand the peak which you want to use as a reference line position 2 Select Tools Reference from the menu bar in the 2D Viewer or Data Slate window The Enter Reference Values window opens K Enter Reference Value mi X axis reference value input box Y axis reference value input box The Enter Reference Values window opens 3 Enter the reference values in the X axis reference value input box and the Y axis reference value input box in the Enter Reference Values window The units are the same as those used in the rulers 4 Select the Reference mode from the cursor tool bar in the process data ea area Ee bine 6 Move the mouse pointer to the peak vertex to set its reference 2D Viewer JE J 8 I reterene zH 9F80Z T X 3 1 3 2 K 3 3 3 4 T an E Sai ler a a m baal al ae Ga oY i 179 177 175 173 an 169 1 67 165 1 63 aa X kilohertz 1H Paste reference Millions 7 Click on the left mouse button The position of the clicked peak changes to the reference value setin Step 3 NMECA ECX USP 3 3 25 3 2DNMR DATA
216. solvent peaks or reference peak Performs peak picking automatically with the value specified by coupling detects the peaks having peak width specified by IntegW idth and integrates them This is not used Plot Presentation Plot Plot E xpand Integrals Prints Prints with the format specified by Presentation M anager This is not used 9 7 9 HOW TO USE PROCESSING FUNCTIONS 9 8 Item PPM R eference Save Stop Threshold TSC Database Print Integral L ist Print Peak L ist Set unit to ppm Automatic R eference Copy Reference Maximum R eference R eference Unreference Linear Reference Explanation Prints integrations list Prints peak lists Sets reference automatically Specifies source list and copies the reference information Detects the maximum peak in the range specified by Ref and Width and sets the reference specified by Ref to the detected peak Sets the value specified by Reference to the position specified by Position W hen a reference has already been set returns to the original state Sets the reference specified by Center position to Beta M oreover expands scale by the value specified by Alpha Saves the processed data with the name specified by Filename Stops data processing Expands threshold level with the value specified by M ulti Creates TSC data base file NM ECA ECX USP 3 eel DISPLAY FUNCTIONS
217. such as bolts or regulators which need to be tightened with appropriate torque Doing any of the above might result in instrument failure and or a serious accident If any such modification attachment replacement or adjustment is made all the stipulated warranties and preventative maintenances and or services contracted by JEOL or its affiliated company or authorized representative will be void e Replacement parts for maintenance of the instrument functionality and performance are retained and available for seven years from the date of installation Thereafter some of those parts may be available for a certain period of time and in this case an extra service charge may be applied for servicing with those parts Please contact your JEOL service office for details before the period of retention has passed e In order to ensure safety in the use of this instrument the customer is advised to attend to daily maintenance and inspection In addition JEOL strongly recommends that the customer have the instrument thoroughly checked up by field service technicians employed or authorized by JEOL on the occasion of replacement of expendable parts or at the proper time and interval for preventative maintenance of the instrument Please note that JEOL will not be held responsible for any instrument failure and or serious accident occurred with the instrument inappropriately controlled or managed for the maintenance e After installation or delivery of the ins
218. t being Displayed sssr 10 1 10 1 2 When Cursor Tool is being Displayed ccesesessessssessseeseereeens 10 5 LS Seno En NEN cated tec piaecraentnisi estate pulang eeageree lol enaienaions 10 7 10 2 POP UP MENU IN TWO DIMENSIONAL DATA SCREEN 10 19 10 2 1 When Cursor Tool is not being Displayed ccccseseseseessreees 10 19 10 2 2 When Cursor Tool is being Displayed ccesesesesesrssssesseren 10 23 Ve eal ach rA 10 26 INDEX C 4 NMECA ECX USP 3 FUNDAMENTALS OF DELTA 1 1 DELTA ee PN E Fournis 1 1 i MAIN DATA PROCESSING WINDOW ccccececsssssesssressressrssnessress 1 3 Beek Bee ee EENE 1 3 L22 Dat sr 51 ae ne ERE Sere ge OPE iniri 1 4 keo DP a gua sokieepneae eanendneeennannscanet 1 5 ko ee NE NEEE EEEE ETE ER 1 6 bon E eens eee l 7 ben O O ann 1 8 DR T a TA 1 9 L3 GAHANGINGA DIOFPLAT saroniuan ai 1 10 Ead RM 90 riris E E 1 10 1 3 2 Changing M odes and Selecting M ode B uttonS serere 1 12 1 3 3 Key Command Display Button cccccescssessssressssessssresesresssnes 1 14 kos Pe EUR cies eee enteral aan 1 15 Las WO ee Se TOU siririn 1 21 L4 TAEPRJCESS LIST stare ctieerseare ent enaitineec cate needaimnniiseen 1 28 Lae Bee LE E EATA 1 28 1 4 2 Process List ONO ceantvicnnwke tannin 1 30 1 4 3 Creating and Editing a Process LiSt ssssssssssrrrsrrrrerirrerrirerrirerrrennrns 1 32 1 4 4 Reading in a Process LiSt ssssssssssssrsnnnnssnnnnnrannnnannnnnnnnnnnnnnnnnnnannnnas 1 40 LAS Sama reS L E
219. t is set to a typical measurement sequence When measurement was complete data will upload to a workstation standard processing set up will be performed automatically Seeing the processing data displayed processing conditions can be made optimal for data measurement or another new data processing task can be added Thus fundamental data processing for Delta will perform the process list set up Moreover changing the data processing conditions described in the process list will perform a change of the processing conditions The processing contents can be changed or the newly created process list can also be saved to a file as another process list When performing data processing with the same conditions processing becomes possible by an easy operation which reads the purposed process list A H aabe Experiment Tool single pulse ex2 File Tools View Options process auto_filter Total Collection Time 00 01 03 Fig 1 9 Process list set in the sequence NM ECA ECX U SP 3 1 29 I FUNDAMENTALS OF DELTA 1 4 2 Process List Composition 1 4 2a Process list A process list in 1D Processor describes the contents for data processing in the input window The results of processing are displayed on an output window 4 aabe 1D Processor single_pulse 1 jdf Hok File Siak PreTransform Window Transform PostTransform Display Preferences act sols lel sae 2 sexp 02Hz 0 015 3 trape
220. t marker 4 Click on the mouse button at a suitable position Order eL _JFALSE PP e The base point moves to the position selected and the baseline of the integration curve changes 5 Repeat steps 3 and 4 while verifying the integration curve 2 36 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING 2 2 11 Transfer Integral Tool Window If you use the Transfer Integral Tool window creation saving and reading of integration conditions can be performed The created integration conditions it is called an integration template can be directly applied also to the data of another window An integration template is a list of integration ranges Y ou must specify N to the integration to be made the criterion 1 Select Analysis Transfer Integral Tool from the menu bar in the Delta Console window Kk a Tan A File Options Click on the integration range to be made the criterion Fig 2 4 Transfer Integral Tool window 2 Click on the Set Source of Integral Information to a Geometry button 3 Click on the Apply Integral Information button The mouse pointer changes to a finger 4 Click on the spectrum to refer The integration range is referred and integration is performed NM ECA ECX U SP 3 2 37 2 1D NMR DATA PROCESSING 2 2 12 Comment Y ou can write a comment character on the screen in Delta The comment is created in the Annotation mode of the cursor tool When
221. t to edit It The selected comment is surrounded by a yellow frame Move the marker position using the lt or key on the keyboard and edit the character line Press the key The edit finishes E To move a comment 1 2 3 4 NM ECA ECX U SP 3 Select the Annotation mode from the cursor tool Click on the W Move Resize annotation button in the Annotation mode Select the comment that you want to move The selected comment is surrounded by the yellow frame Move the mouse pointer to the position of a transfer place and release the mouse button 2 39 2 1D NMR DATA PROCESSING E To change the font and size of a comment 1 Select Annotation mode from the cursor tool 2 Click on the Ls Select annotation button in the Annotation mode 3 Select the comment to change using the left mouse button The selected comment will surrounded by the yellow frame 2 40 4 Click on the right mouse button 40 60 8 amp 0 100 120 140 16 0 0 abundance 2 0 Cinnamic Acid cis 3 12 0 11 0 10 0 9 0 w parts per Million F tevel foot fy Options Display Units WS pectrum fil a Phase Space Logarithm Base Color of Selected Object Font of Selected Text Size of Selected Text _ Attribute of Selected Text Outline of Selected fext Rotation of Selected Text AGRA EEMNES Annotation 2 Draw Components Save Current View Vj Restore Saved View ESI Wp M
222. te PIP M ove R esize PIP NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA 5 Explanation Creates rectangle any where in the data processing display area Creates a line on any place in the data processing display area Creates an arrow any where in the data processing display area Creates a two side arrow any where in the data processing display area M oves text and changes its size Deletes text Selects text Select more text while some text is already selected Cancels the selection key commands Explanation Selects all text Cancels the selection of text Selects everything except the currently selected text Deletes the selected text Changes the font of the selected text in the order of the item in Font of Selected T ext Changes the font of the selected text in the reverse order of the item in Font of Selected Text Changes the font size of the selected text in the order of item in Size of Selected T ext Changes the font size of the selected text in the reverse order of the item in Size of Selected T ext Changes the font style of the selected text in the order of the item in Style of Selected T ext Changes the font style of the selected text in the reverse order of the item in Style of Selected T ext Explanation Creates a partial spectrum PIP box from a whole spectrum M oves the PIP box and changes its size Inserts a whole spectrum at any place in the processing data display
223. the cursor tool is in the display these items are in the Item Select All A Unselect All U Complement C Delete Del Undelete Ins Normalize N Gain Select G R ecompute Statistics R E Annotation Mode Item Create text annotation E dit text annotation 10 34 Explanation Selects all integration values Cancels selection Interchanges the selected and the unselected signals Deletes the selected integration ranges Undoes deletion of integral values Sets selected integration values to the values which are set in the Set Integral Normalize Sets selected integration gain Recalculates statistics which are set automatically Explanation Inputs text comment any where in the data processing display area Changes the text NM ECA ECX USP 3 ltem Create Rectangle Create Line Create Arrow Create Double Arrow M ove R esize Annotation Delete annotation Select annotation Add select annotation Unselect annotation E Annotation 4S While the cursor tool is in the display these items are in the Item Select All A Unselect All U Complement C Delete Del Cycle Font For Selected Sh Dwn Cycle Font For Selected Sh Up Cycle Size For Selected Ctl Dwn Cycle Size For Selected Ctl Up Cycle Style Attribute F or Selected Alt Dwn Cycle Style Attribute F or Selected Alt U p E PIP Mode Item Create PIP by zoom region M ove R esize PIP zoom region Crea
224. the reference tool e Using the Reference command 2 2 8a To set the reference using the cursor tool l Select the Reference mode from the cursor tool in the processing data display area 2 Click on the Click a position to make a reference Grab position for reference button in Reference mode a Expand the peak made by the reference e g the TMS of a reference Substance or a solvent in the direction of the X axis Ul O z al O D Ft rap fe D g H e oi e A e oF z O D JJ D e e A e O Q D 6 Move the mouse pointer to the top of the peak to be made the reference Click on the left mouse button Reference processing Position of the clicked position and the value of the R efer ence set up in step 3 is added to the process list Moreover the Position input box and the Reference input box appear under the process list Input the reference value into the Reference input box from the keyboard if required The Reference value of the process list changes to the entered value Enter with ppm unit 2 22 NM ECA ECX U SP 3 2 1D NMR DATA PROCESSING ae 6 reference 51 56 7 display phase 0 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 1 0 1 1 1 2 1 3 1 4 1 5 1 6 1 7 1819 X seconds 1H Position 51 56 Reference lotppmi Reference input box 9 Click on the Process button Processing of the process l
225. the slice dataon Y axis for the selected area in the Data Slate 10 29 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Datadex2D ltem X Y M Mode Class 4S While the cursor tool is in the display these modes can be changed on the cursor tool Item Zoom F1 Select F 2 Region F 3 Cursor F4 Reference F 5 Peak F6 Pick F7 Integral F8 Annotation F 9 PiP F10 Offset F 11 M olecule F 12 M easure Print Scrn E View 10 30 4S When the cursor tool is in the display these items are in the Item R eset V iew H ome Reset All Dims Sh C tl H ome Unzoom Bksp Cycle Slot PgUp Cycle Slot PgDw Pan Y Dwn Pan Y Up Pan X Lft Pan X R gt Expand Y Ctl Dwn Expand Y Ctl Up Explanation Returns to 2D display Explanation Changes to Zoom mode Changes to Select mode Changes to Region mode Changes to Cursor mode Changes to R eference mode Changes to Peak mode Changes to Pick mode Changes to Integral mode Changes to Annotation mode Changes to PIP mode Changes to Offset mode Changes to M olecule mode Changes to M easure mode key commands Explanation In expanded display resets display area W hen displaying a datadex irrespective of selection geometry resets the display range in both X and Y axes U ndoes last zoom W hen overwriting selects spectra in the overwritten order When overwriting selects spectra in the overwritten in
226. thm Base gt oi Display Units gt Mode Class D lt Zoom Mode gt Zoom data View Pan data Recenter b Expand data W Contour 7 Apply Y gain F Mesh 2 Appiy Y gain to ali slots ir F Surface 3 Offset overlay Stack 4 Cycle overlays E F mage fl Offset overlay vertically 5 F Spatial Contour 6 Offset overlay horizontally 7 a Draw Components b Datadex iD gt E Datadex 2D gt gt Save Current View Vj 8 0 Restore Saved View Sh V 4 0 X parts per Million 1H Fig 10 5 Pop up menu when M ode Class set to Zoom NMECA ECX USP 3 10 19 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Pop up menu for every Mode Class setting The pop up menu changes with the setting of Mode Class Fig 10 6 Mode Class Zoom Level Tool N Options Logarithm Base Display Units Peak Positions M ode Class Zoom Mode View Recenter Contour 1 Mesh 2 Surface 3 Stack 4 Image 5 Spatial Contour 6 Draw Components Datadex 1D Datadex 2D Save Current View V Restore Saved View Sh V VVVVVYVVV Mode Class Reference Level Tool Options Logarithm Base Display Units Peak Positions Mode Class Reference Mode View Reference Contour 1 Mesh 2 Surface 3 St
227. ting a selected Process cccscssscssssesssresssseessresenreeseees 1 36 1 4 3f Deleting all processes s sssssseerseerrenrrserrsnrrsnrrsnerrenrrenrrsnrrsero 1 37 1 4 3g Changing process PAFAMELETS ccccsesccesssrsesssresssseessresstresseees 1 38 144 ee ina Process L iStart 1 40 1 4 4a Reading the process list file from a ISK eceesesessessessreeseeees 1 40 1 4 4b Reading from another window displayed on the screen 1 42 L45 SavingaPFrocess LISE ccntncrstscnissnsecicannarcnsnanibtaceteitavsienetecntacneanias 1 43 TAG EXO Fracan L iSi ni 1 44 1 5 READING AND SAVING DADA iisssccississicstrisreittenisseaiervnsaiecianinsssss 1 46 1 5 1 Reading 8 ee eer eee een er 1 46 1 5 1a Reading data to a Data ProCeSSOr c cccccsscssssssresssseseeesseen 1 46 1 5 1b Reading data to a Data Slate iinineinwnsdstieenanndennnenan 1 48 1 5 1c Reading data to Data Viewer ccccsscssesstessssessssstesessnessenees 1 49 Lalu OR Sea Or Oii russori 1 50 NM ECA ECX U SP 3 i CONTENTS bo ee ae cena aenniengnmasinaaaunan 1 55 1 5 2a Saving measurement Aala cccescscsresssesssesssresseesesteseatens 1 55 L520 Rr al ncscias anina 1 57 Le NURDA CON ERSSON smsen ese een 1 61 Be Oe bata AE e E A EEA 1 61 LOL Monn DA iN 1 62 LoS EKD na Diii 1 63 2 1D NMR DATA PROCESSING 2L IW PROCESSOR SINDO sisieiniinoiidininiirid niire a 2 1 ll WUD IAPR E AN G annn 2 6 Pe Cancelin the DE OSEE iranian 2 7 ee a E NA 2 8 C T P S 2 9 2249
228. tion Create R ectangle Create Line Create Arrow Create Double Arrow M ove R esize A nnotation Delete annotation Select annotation Add select annotation Unselect annotation E Annotation 4S While the cursor tool is on the display these items are in the Item Select All A Unselect All U NM ECA ECX U SP 3 Explanation Selects all integration values Cancels the selection Interchanges the selected and the unselected signals Deletes the selected integration value U ndoes deletion of integration values Sets selected integration values to the values which are set in the Set Integral Normalize Sets selected integration gain R ecalculates statistics which are set automatically Explanation Inputs text comment on any place in the data processing display area Changes the text Creates a rectangle any where in the data processing display area Creates a line any where in the data processing display area Creates an arrow any where in the data processing display area Creates a two side arrow any where in the data processing display area M oves text and changes its size Deletes text Selects text Selects more text while some text is already selected Cancels the selection key commands Explanation Selects all text Cancels the selected text 10 15 10 DISPLAY FUNCTIONS OF PROCESSING DATA Item Complement C Delete Del Cycle Font For Selected Sh Dwn Cycle Font For Selected Sh
229. tion about comments PIP spreadsheets spectral display settings and plotting refer to Chapter 2 1D Data Processing If you turn on Negative Contour Grey using a monochrome printer the negative contour lines are plotted with broken lines You can change the setting of a Negative Contour from the Printer tag in the References Tool window by selecting File Preferences in the Delta C onsole window NMECA ECX USP 3 3 37 ARRAY DATA PROCESSING 4 1 OUTLINE OF ARRAY MEASUREMENT DATA PROCESSING 4 1 4 2 PROCESSING METHOD FOR ARRAY MEASUREMENT DATA eeen 4 2 4 2 1 Processing as a Single Data File sssssssssiisinrssirisirirsrrrrsirirsinrssirnssnnsrnnnss 4 2 4 2 la When process conditions are saved in the processing liSt ccee 4 2 4 2 1lb When the processing listis not provided ssssssssiresrireerirerrrrerrrreerren 4 4 4 2 1c Displaying data in the Data Slate WINdOW ccssessssesssstessssreeeens 4 7 4 2 2 Processing Data taken from the M easurement Data Sets 4 8 NM ECA ECX U SP 3 4 ARRAY DATA PROCESSING _ 4 1 OUTLINE OF ARRAY MEASUREMENT DATA PROCESSING Array measurement data is the data set obtained when the one dimensional data such as relaxation time measurement data or multi dimensional data obtained while changing conditions by continuous measurement are saved in a file Therefore similar data processing using multi dimension NMR data will be performed using nD Processor or Data S
230. trument if the instrument is required for the relocation whether it is within the facility transportation resale whether it is involved with the relocation or disposition please be sure to contact your JEOL service office If the instrument is disassembled moved or transported without the supervision of the personnel authorized by JEOL JEOL will not be held responsible for any loss damage accident or problem with the instrument Operating the improperly installed instrument might cause accidents such as water leakage fire and electric shock e The information described in this manual and the specifications and contents of the software described in this manual are subject to change without prior notice due to the ongoing improvements made in the instrument e Every effort has been made to ensure that the contents of this instruction manual provide all necessary information on the basic operation of the instrument and are correct However if you find any missing information or errors on the information described in this manual please advise it to your JEOL service office e In no event shall JEOL be liable for any direct indirect special incidental or consequential damages or any other damages of any kind including but not limited to loss of use loss of profits or loss of data arising out of or in any way connected with the use of the information contained in this manual or the software described in this manual Some countries do not allo
231. try selects the desired spectra W hen carrying out a certain operation on a limited area in one geometry specifies the operation For example specify the range of application of Zero Region function in the 2D Viewer window Explanation Specifies a domain at PIP box creation Perform BOX in the Presentation M anager window and specify a domain in the 2D Phaser M oves the PIP box and changes its size M oves the BOX and changes its size in the Presentation M anager window Deletes PIP box Delete BOX in the Presentation M anager window Explanation Creates new cross cursor M oves the position of cross cursor Selects cross cursor Deletes cross cursor Explanation Takes a frequency of specified a spectrum into the computer as a reference frequency Pastes a reference frequency on the specified position Pastes the reference to the nearest peak from the specified position Pastes the reference on the all geometry of overlay display Clicks on the geometry of overlay display selecting geometry move to the next NM ECA ECX U SP 3 HM Reference 10 DISPLAY FUNCTIONS OF PROCESSING DATA While the cursor tool is on the display these items are in the 1 Item Round R Zero Z E Peak Mode Explanation Display as integers If you select this command in Paste reference before pasting reference the peak selected in Paste reference becomes zero 5 While the cursor tool is on the display thes
232. ts on structural formula related with all peaks Saves displayed structural formula Explanation Sets the measuring range Specifies a measurement range in the X direction Specifies a measurement range in the Y direction Changes the measuring range Changes the measurement range in the X direction Changes the measurement range in the Y direction Changes the direction of measuring range Selects the measuring range which is set Cancels the selected measuring range Cancels the selected measuring range pao E rne od 4 He Explanation Cancel the selected measuring range Deletes the selected measuring range Deletes all measuring ranges Displays the measuring range and all information NM ECA ECX USP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA ome ae 10 2 POP UP MENU IN TWO DIMENSIONAL DATA SCREEN Here the pop up menu displayed on the2D data screen of Data Slate and 2D Viewer is explained 10 2 1 When Cursor Tool is not being Displayed W hen the cursor tool was not being displayed if you click right button of the mouse on the geometry of Data Slate or 2D Viewer window a pop up menu as shown in Fig 10 5 appears 4S The cursor tool can be displayed by clicking on its tab button or by right clicking O ption Display Show Cursor Tool Pop up menu Gad wn on OO Sled Ols a Sle gt F Level foot fd es Options i logari
233. tton can be used in the Data Slate window in the same way as in the 1D Processor window NMECA ECX USP 3 6 15 _ el C 7 SPREAD SHEET The spread sheet tool is used to display or print information on data such as peaks integration and attributes LL SPREAD SNC VINDINN enimnisasnsormuainasenmn mien 7 1 7 2 DISPLAYING THE RESULTS OF PEAK PICK AND INTEGRATION 7 2 fue FRAN EPLE deren ee send cise AA 7 5 Foe Re eee tee A A A 7 6 NM ECA ECX U SP 3 7 SPREAD SHEET a oe 7 1 SPREAD SHEET WINDOW The detailed results of peak pick and integration are displayed in the form of tables in the Spread Sheet window as shown below FI o a ois 27 reson A 3t sser ooo 12 097m Aa 030 123994 3669 2289m 7561 Se A 0 461 3 500 z o A oas e7 saoe 22899m zas o a os 13270 3589 22899m i i a Fig 7 1 Spread Sheet window NM ECA ECX U SP 3 7 1 7 SPREAD SHEET 7 2 DISPLAYING THE RESULTS OF PEAK PICK AND INTEGRATION E To display results 1 Click on the Spread Sheet button in the Delta Console window The Spread Sheet window opens 2 Click on the Finger Data in Geometry button in the Spread Sheet window The mouse pointer changes to the shape of the finger 3 Move the mouse pointer to the spectral area in which the data used for obtaining the results of peak pick and integration is displayed and click on it The detailed results of peak pick and integration are displ
234. ulate 0 ppm reference and will apply to the data e For data other than J EOL select Display Reference in the 1D Processor window or select Analysis Reference in the Delta C onsole window e For NMR data measured by this spectrometer the reference is set up automatically based on the absolute frequency of the gamma def and solvent def files When you change this reference setting select Display Reference in the 1D Processor window or select Analysis R eferences in the Delta C onsole window 4S When you read an exact frequency position in the spectrum to perform a homo spin decoupling experiment use the spectrum before changing a reference automatically or Manually in the state in which the instrument is set up initially NM ECA ECX U SP 3 2 25 2 1D NMR DATA PROCESSING 2 2 9 Peak Detection For the peak detection method of a spectrum both automatic and manual detection are provided 2 2 9a Automatic peak detection Click on the Auto Peak Pick button In this case both the threshold and noise level are calculated automatically M oreover the base level noise level and threshold level are set up and automatic peak pick can also be performed 1 Click on the Compute and Show Statistics button Q A faabe 1D Processor single_pulse 1 jdf File Options PreTransform Window Transform PostTransform Display Preferences ea ca 3 el Ole al se As s poe ees se
235. val 40 0 30 0 10 0 5 5 z 2g 5 Z pm 5 6 55 54 53 52 51 50 49 48 47 46 45 44 43 42 41 40 39 X parts per Million 1H NM ECA ECX U SP 3 4 5 4 ARRAY DATA PROCESSING 4 6 T A aabe Data Slate VECTOR Fie Options View Project Slicing Expansion Tools Analysis SIRI Y microseconds x 90 width 54 52 50 48 46 44 42 40 10 0 24 0 38 0 A parts per Million 1H F A microseconds x 90 width 4S f you click on the Will process data and put up to sixteen Y slices into Data Slate button instead of the Process File And Put In Data Slate button after performing data processing of the process list for the first to nth measurement data set the processed data sets are displayed in the Data Slate window The 1st to nth processed data sets are arranged in one window These data sets are used to compare the details of each spectrum such as in homonuclear spin decoupling and difference NOE 4 aahe Data Slate single_pulse 255 jf File Options View Project Slicing Expansion Tools Analysis alaa 8 3 1 Y 26 us D 28fus 0 Y 30fus i 32 us 18 us Y 34 us F l Z P p P 00m data Reference A maximum of 16 processed data sets are displayed If n gt 17 a window opens asking which processed data is to be dis played Only 16 data may be displayed from specified position All data can be display when 16 or less
236. verse order In expanded display moves the spectrum downward In expanded display moves the spectrum upward In expanded display moves the spectrum leftward In expanded display moves the spectrum rightward Reduces the display range along the Y axis Expands the display range along the Y axis NM ECA ECX USP 3 Item Expand X C tl L ft Expand X C tl R gt E Zoom Mode Item Zoom data Pan data E xpand data Apply Y gain Apply Y gain to all slots Offset overlay Cycle overlays Offset overlay in Y Offset overlay in X E Select Mode Item Select geometry Cycle overlays Apply box analysis E Region Mode Item Create region M ove R esize region Delete region NM ECA ECX U SP 3 10 DISPLAY FUNCTIONS OF PROCESSING DATA GC Explanation R educes the display range along the X axis Expands the display range along the X axis Explanation Expands the surrounded area M oves the spectrum in the vertical direction by the Y ruler and in the horizontal direction by the X ruler Expands or reduces the spectrum in the vertical direction by the Y ruler and in the horizontal direction by the X ruler Expands and reduces the spectrum in the vertical direction Expands and reduces all the spectra overlapped in the vertical direction Changes the display position in the vertical and horizontal direction for the selected spectrum from the overlapped spectra Displays the overlapped sp
237. w ub3_ 3d_ct_hnco wgh datal XY 2 project Z Ic mae 2D slices 2D projections 120 0 110 0 100 0 Overlay 2D Slices parts per Million _j Overlay 1D spears File Options View Project iici Expansion Tools Analysis Display ale DEERE MPF on RQ ih 7 ih 6 ih The projection data on the X Z plane is displayed in the 2D data display area 4 Select Display 2D Slices from the menu bar of the 3D Slicer window ub3 3d ct hnco wgh datal XZ 2 project Y aL Pry ee rwn ial mi ze mi 4 Overlay 2D Slices S zl i v A N 4 Overlay 1D spears 8D Slicer ub3_Sd_ct_hneo ae File Options View Project Siicix Expansion Tools Analysis ca a on gi 7 ih 6 ih The slice data of XZ plane is displayed in the 2D data display area At this time the data of the 1D data display area changes to the projection data on Y axis 5 Determine a slice position as follows a Select Pick mode using the cursor tool of the 1D data display area b Click on the Pick position button in the Pick mode C Click ata position to slice in the 1D data display area The pick position marker is displayed at the position where you clicked and a slice plane is displayed in the 2D data display area File Options View Project Siiciig Expansion Tools Analysis Display FIRE Ee HOPE SEE ub3_3d_ct hneo wgh datal 5 Y 111 12499 ppm 180 0 170 0 S z i uv A
238. w Cursor Tool Pop up menu K Data Slate sinale pulsy File Options View roaiest Slicing Expansion Tools Analysis fea eal oO Slalols o F Level Tool D mae Options D z Logarithm Base p Si Display Unis Le Bel Mode Class D st od Zoom Mode gt oom data E View b Pan data E Recenter b Expand data 25 Iv Spectrum i Apply Y gain 9 Phase Space 2 Apply Y gain to all siots Eir Draw Components p Offset overlay Save Current View V Cycle overlays z Offset overlay vertically Restore Saved View Sh V Pa ar er Offset overlay horizontally 12 0 rr i x parts per Million 1H Fig 10 1 Pop up menu when M ode Class set to Zoom NM ECA ECX U SP 3 10 1 10 DISPLAY FUNCTIONS OF PROCESSING DATA E Pop up menu for every Mode Class setting The pop up menu changes with the setting of Mode Class Fig 10 2 10 2 Mode Class Zoom Level Tool N Options Logarithm Base Display U nits M ode Class Zoom Mode View VVVVVVV Recenter Spectrum 1 Phase Space 2 Draw Components Save Current View V Restore Saved View Sh V Mode Class Reference Level Tool Options Logarithm Base Display U nits M ode Class Reference Mode View Reference VVVVVVV Spectrum 1 Phase Space 2
239. w the exclusion or limitation of incidental or consequential damages so the above may not apply to you e This manual and the software described in this manual are copyrighted all rights reserved by JEOL and or third party licensors Except as stated herein none of the materials may be copied reproduced distributed republished displayed posted or transmitted in any form or by any means including but not limited to electronic mechanical photocopying recording or otherwise without the prior written permission of JEOL or the respective copyright owner e When this manual or the software described in this manual is furnished under a license agreement it may only be used or copied in accordance with the terms of such license agreement Copyright 2002 2003 2004 2007 JEOL Ltd e In some cases this instrument the software and the instruction manual are controlled under the Foreign Exchange and Foreign Trade Control Law of Japan in compliance with international security export control If you intend to export any of these items please consult JEOL Procedures are required to obtain the export license from Japan s government TRADEMARK e Windows is a trademark of Microsoft Corporation e All other company and product names are trademarks or registered trademarks of their respective companies MANUFACTURER JEOL Ltd 1 2 Musashino 3 chome Akishima Tokyo 196 8558 Japan Telephone 81 42 543 1111 Facsimile 81 42 546 3353
240. xis NM ECA ECX U SP 3 6 DATA SLATE 4S The display position of the data displayed first in the Data Slate window can not be changed E Changing the display position of the selected data along the X and Y axes 1 Select the data whose display position you want to change along the X and Y axes according to the above procedure MiChanging the selected data 2 Select the Zoom mode from the cursor tool bar in the process data display area 3 Click on the Offset overlay in X button in the Zoom mode 4 Move the mouse pointer to the process data display area and press and hold the left mouse button The display position setting cursor is displayed 5 Move the mouse pointer with the mouse button pressed to the display position along the X and Y axes and release it The display position of the data selected in Step 1 changes along the X and Y axes The display position of the data displayed first in the Data Slate window cannot be changed E Returning the display position of all data to the initial state the same display position as when first displayed 1 Select the Zoom mode from the cursor tool bar in the process data display area 2 Move the mouse pointer to the button key command display button and press and hold the left mouse button The key commands are displayed 3 Move the mouse pointer to Recenter All A with the mouse button pressed and release it The display position of all data returns
241. yellow 4 Click on the Open Data By Fingering Geometry button Click on the Open Data to This Tool button 6 Click on the Open Data as Overlay on Currently Selected Geometry button The mouse pointer changes to the shape of a finger Ul 7 Move the mouse pointer to the area in which the additional data is displayed and click on it The data you clicked on is displayed in the geometry selected in Step 3 4S The additional data is overlaid on the first displayed data If you wish you can change the display position following the procedure of Section 6 3 4 6 6 NMECA ECX USP 3 6 DATA SLATE 6 3 3 Display Control When Multiple Geometries are Displayed E To align all geometries vertically Select View Horizontal in the Data Slate window The geometries are aligned vertically E To align all geometries horizontally Select View Vertical in the Data Slate window The geometries are aligned horizontally E To switch the displays of two geometries 1 Select View Swap in the Data Slate window The mouse pointer changes to the shape of a finger 2 Move the mouse pointer to one geometry in which you want to change the display and click on it The mouse pointer returns to the shape of the arrow 3 Move the mouse pointer to another geometry and click on it The displays of the two geometries selected in Steps 2 and 3 will be switched 45 The above operation is in effect only between two geometries in the same Data
242. zoids 0 80 4 zerofill 1 5 fft 1 TRUE TRUE 200 0 100 0 400 0 Input window 0 102 03 04 05 06 0 7 08 09 10 11 12 1 3 1 4 1 5 16 17 JI T X seconds 1H om a Output window Gain FALSE I 0 10 20 3 0 40 50 6 0 7 0 80 9 0 10 0110 abundance 12 0 11 0 10 0 90 80 70 60 50 40 30 20 10 0 10 y X parts per Million 1H PP 5o wi Fig 1 10 1D Processor window In the example above the result for data processing such as FFT and phase correction described in the process list and performed on a FID in the input window is displayed on the output window Process automatic execution Process execution Source for reading Auto Process Process Read the process list in in the process list A Write out the process list Addition process Change the process list Insertion process Deleting a process Cutting off process Clearing a process Process the display range Paste process 4 A o 5 fft 1 TRUE TRUE Selected process Parameter of selected process 1 30 NM ECA ECX U SP 3 1 FUNDAMENTALS OF DELTA ae ae 1 4 2b Process control button This section explains the process control buttons in the process list of 1D Processor 4S Although the process control button of nD Processor is fundamentally the same as that of 1D Processor there is a slight difference Refer to the later section Win the nD Processor window Button Button name Explanation The

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